Outstanding visible light photocatalysis by nano-TiO2 hybrids with nitrogen-doped carbon quantum dots and/or reduced graphene oxide

Journal article


Baragau, I., Buckeridge, J., Nguyen, K., Heil, T, Sajjad, T., Thomson, S., Rennie, A., Morgan, D., Power, N., Nicolae, S., Titirici, M., Dunn, S. and Kellici, S. (2023). Outstanding visible light photocatalysis by nano-TiO2 hybrids with nitrogen-doped carbon quantum dots and/or reduced graphene oxide. Journal of Materials Chemistry A. https://doi.org/10.1039/D2TA09586F
AuthorsBaragau, I., Buckeridge, J., Nguyen, K., Heil, T, Sajjad, T., Thomson, S., Rennie, A., Morgan, D., Power, N., Nicolae, S., Titirici, M., Dunn, S. and Kellici, S.
Abstract

Historically, titanium dioxide (TiO2) has been one of the most extensively studied metal oxide photocatalyst, however, it suffers from a large bandgap and fast charge recombination. We report for the first time the use of green, rapid, single-step continuous hydrothermal flow synthesis for the preparation of TiO2, and TiO2 hybrids with reduced graphene oxide (rGO) and/or N-doped carbon quantum dots (NCQD) with leap step enhancement in photocatalytic activity. Using a solar light generator under ambient conditions with no extra oxygen gas added, we observed the evolution reaction of the model pollutant (methylene blue) in real time. Tailoring of the light adsorption to match of that solar spectrum, was achieved by a combination of materials of nano-TiO2 hybrids of nitrogen-doped carbon quantum dots and graphene in its reduced form with a photocatalytic rate constant of ca. 25 x 10-5 s-1. Using a diversity of state-of-the-art techniques including high-resolution transmission electron microscopy, transient photoluminescence, X-ray photoelectron spectroscopy and high accuracy, sophisticated hybrid density functional theory calculations we have gained substantial insight into the charge transfer and modulation of the energy band edges of anatase due to the presence of graphene or carbon dots, parameters which play a key role in improving drastically the photocatalytic efficiencies when compared to pristine titania. More importantly, we prove that a combination of features and materials display the best photocatalytic behaviour. This performance is delivered in a greener synthetic process, that not only produces photocatalytic materials with optimised properties and tailored visible light adsorption and efficiency, but also provides a path to industrialization.

Keywords continuous hydrothermal flow synthesis, nitrogen-doped carbon dots, nano-titanium dioxide, graphene, photocatalyst, hybrid density functional
Year2023
JournalJournal of Materials Chemistry A
PublisherRoyal Society of Chemistry (RSC)
ISSN2050-7496
Digital Object Identifier (DOI)https://doi.org/10.1039/D2TA09586F
Web address (URL)https://pubs.rsc.org/en/content/articlelanding/2023/ta/d2ta09586f/unauth
Publication dates
Print20 Mar 2023
Publication process dates
Accepted16 Mar 2023
Deposited21 Mar 2023
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Viola, G, McKinnon, R, Koval, V, Adomkevicius, A, Dunn, S and Yan, H (2014). Lithium-induced phase transitions in lead-free Bi0. 5Na0. 5TiO3 based ceramics. The Journal of Physical Chemistry C. 118 (16), pp. 8564-8570. https://doi.org/10.1021/jp500609h
Routes to energy conversion with functional oxide films and nanostructures, a short review
Dunn, S (2015). Routes to energy conversion with functional oxide films and nanostructures, a short review. Thin Solid Films. 601, pp. 59-62. https://doi.org/10.1016/j.tsf.2015.09.064
Enhanced exciton harvesting in a planar heterojunction organic photovoltaic device by solvent vapor annealing
Zhang, Yiwei, Sajjad, T, Blaszczyk, Oskar, Ruseckas, Arvydas, Serrano, Luis A, Cooke, Graeme and Samuel, Ifor DW (2019). Enhanced exciton harvesting in a planar heterojunction organic photovoltaic device by solvent vapor annealing. Organic Electronics. 70, pp. 162-166. https://doi.org/10.1016/j.orgel.2019.03.014
Efficient indoor pin hybrid perovskite solar cells using low temperature solution processed NiO as hole extraction layers
Jagadamma, Lethy Krishnan, Blaszczyk, Oskar, Sajjad, T., Ruseckas, Arvydas and Samuel, Ifor DW (2019). Efficient indoor pin hybrid perovskite solar cells using low temperature solution processed NiO as hole extraction layers. Solar Energy Materials and Solar Cells. 201, pp. 110071-110071. https://doi.org/10.1016/j.solmat.2019.110071
Large crystalline domains and enhanced exciton diffusion length enable efficient organic solar cells
Zhang, Y., Sajjad, T., Blaszczyk, O., Parnell, A.J, Ruseckas, A., Serrano, L.A, Cooke, G. and Samuel, I.D.W (2019). Large crystalline domains and enhanced exciton diffusion length enable efficient organic solar cells. Chemistry of Materials. 31 (17), pp. 6548-6557. https://doi.org/10.1021/acs.chemmater.8b05293
Tailoring exciton diffusion and domain size in photovoltaic small molecules by annealing
Sajjad, T., Zhang, Y., Geraghty, P.B., Mitchell, V.D., Ruseckas, A., Blaszczyk, O., Jones, D.J. and Samuel, I.D.W. (2019). Tailoring exciton diffusion and domain size in photovoltaic small molecules by annealing. Journal of Materials Chemistry C. 7 (26), pp. 7922-7928. https://doi.org/10.1039/C9TC00951E
Hydrothermal flow for 2D materials
Kellici, S. (2019). Hydrothermal flow for 2D materials. Materials World. September (2019), p. 42.
Highly efficient fullerene and non-fullerene based ternary organic solar cells incorporating a new tetrathiocin-cored semiconductor
Jagadamma, LK, Taylor, RGD, Kanibolotsky, AL, Sajjad, T, Wright, IA, Horton, PN, Coles, SJ, Samuel, IDW and Skabara, Peter J (2019). Highly efficient fullerene and non-fullerene based ternary organic solar cells incorporating a new tetrathiocin-cored semiconductor. Sustainable Energy & Fuels. 3 (8), pp. 2087-2099. https://doi.org/10.1039/C9SE00343F
Interface limited hole extraction from methylammonium lead iodide films
Blaszczyk, Oskar, Jagadamma, Lethy Krishnan, Ruseckas, Arvydas, Sajjad, T, Zhang, Yiwei and Samuel, Ifor DW (2019). Interface limited hole extraction from methylammonium lead iodide films. Materials Horizons. https://doi.org/https://www.doi.org/10.1039/c9mh01517e
Bi2Fe4O9 thin films as novel visible-light-active photoanodes for solar water splitting
Wang, Y., Daboczi, M., Mesa, C.A., Ratnasingham, S.R., Kim, J-S., Durrant, J. R., Dunn, S., Yan, H. and Briscoe, J. (2019). Bi2Fe4O9 thin films as novel visible-light-active photoanodes for solar water splitting. Journal of Materials Chemistry A. 16. https://doi.org/10.1039/C8TA09583C
Equilibrium point defect and charge carrier concentrations in a material determined through calculation of the self-consistent Fermi energy
Buckeridge, J. (2019). Equilibrium point defect and charge carrier concentrations in a material determined through calculation of the self-consistent Fermi energy. Computer Physics Communications. 244, pp. 329-342. https://doi.org/10.1016/j.cpc.2019.06.017
Intrinsic point defects and the n- and p-type dopability of the narrow gap semiconductors GaSb and InSb
Buckeridge, J., Veal, T.D., Catlow, C.R.A. and Scanlon, D.O. (2019). Intrinsic point defects and the n- and p-type dopability of the narrow gap semiconductors GaSb and InSb. Physical Review B. 100, p. 035207. https://doi.org/10.1103/PhysRevB.100.035207
Electronic band structure and optical properties of boron arsenide
Buckeridge, J. and Scanlon, D.O. (2019). Electronic band structure and optical properties of boron arsenide. Physical Review Materials. 3, p. 051601(R). https://doi.org/10.1103/PhysRevMaterials.3.051601
Donor and acceptor characteristics of native point defects in GaN
Xie, Z., Sui, Y., Buckeridge, J., Catlow, C.R.A., Keal, T.W., Sherwood, P., Walsh, A., Farrow, M.R., Scanlon, D.O., Woodley, S.M. and Sokol, A.A. (2019). Donor and acceptor characteristics of native point defects in GaN. Journal of Physics D: Applied Physics. 52, p. 335104. https://doi.org/10.1088/1361-6463/ab2033
Dispelling the Myth of Passivated Codoping in TiO2
Williamson, B.A.D., Buckeridge, J., Chadwick, N.P., Sathasivam, S., Carmalt, C.J., Parkin, I.P. and Scanlon, D.O. (2019). Dispelling the Myth of Passivated Codoping in TiO2. Chemistry of Materials. 31, pp. 2577-2589. https://doi.org/10.1021/acs.chemmater.9b00257
Anharmonicity in the High-Temperature Cmcm Phase of SnSe: Soft Modes and Three-Phonon Interactions
Skelton, J. M., Burton, L. A., Parker, S. C., Walsh, A., Kim, C.-E., Soon, A., Buckeridge, J., Sokol, A. A., Catlow, C. R. A., Togo, A. and Tanaka, I. (2019). Anharmonicity in the High-Temperature Cmcm Phase of SnSe: Soft Modes and Three-Phonon Interactions. Physical Review Letters. 117, p. 075502. https://doi.org/10.1103/PhysRevLett.117.075502
Pyro-electrolytic water splitting for hydrogen generation
Zhang, Y, Kumar, S, Marken, F, Krasny, M, Roake, E, Eslava, S, Dunn, S, Da Como, E and Bowen, CR (2019). Pyro-electrolytic water splitting for hydrogen generation. Nano Energy. 58, pp. 183-191. https://doi.org/10.1016/j.nanoen.2019.01.030
Next frontiers in cleaner synthesis: 3D printed graphene-supported CeZrLa mixed-oxide nanocatalyst for CO2 utilisation and direct propylene carbonate production
Middelkoop, V, Slater, T, Florea, M, Neațu, F, Danaci, S, Onyenkeadi, V, Boonen, K, Saha, B., Baragau, I. and Kellici, S (2019). Next frontiers in cleaner synthesis: 3D printed graphene-supported CeZrLa mixed-oxide nanocatalyst for CO2 utilisation and direct propylene carbonate production. Journal of Cleaner Production. 214, pp. 606-614. https://doi.org/10.1016/j.jclepro.2018.12.274
Influence of ferroelectric dipole on the photocatalytic activity of heterostructured BaTiO3/α-Fe2O3
Cui, Y, Sun, H, Briscoe, J, Wilson, R, Tarakina, N, Dunn, S and Pu, Y (2019). Influence of ferroelectric dipole on the photocatalytic activity of heterostructured BaTiO3/α-Fe2O3. Nanotechnology. 30 (25). https://doi.org/10.1088/1361-6528/ab0b00
Pricing and Discounting
Bennett, DR, Scriven, J and Dunn, S (2017). Pricing and Discounting. in: Sharp, B (ed.) Marketing, Theory, Evidence, Practice Australia Oxford University Press (OUP). pp. 300-330
CuSCN Nanowires as Electrodes for p-Type Quantum Dot Sensitized Solar Cells: Charge Transfer Dynamics and Alumina Passivation
Sajjad, Muhammad T, Sajjad, T, Park, Jinhyung, Gaboriau, Dorian, Harwell, Jonathon R, Odobel, Fabrice, Reiss, Peter, Samuel, Ifor DW and Aldakov, Dmitry (2018). CuSCN Nanowires as Electrodes for p-Type Quantum Dot Sensitized Solar Cells: Charge Transfer Dynamics and Alumina Passivation. The Journal of Physical Chemistry C. 122 (9), pp. 5161-5170. https://doi.org/10.1021/acs.jpcc.7b12619
Engineered exciton diffusion length enhances device efficiency in small molecule photovoltaics
Sajjad, T, Blaszczyk, Oskar, Jagadamma, Lethy Krishnan, Roland, Thomas J, Chowdhury, Mithun, Ruseckas, Arvydas and Samuel, Ifor DW (2018). Engineered exciton diffusion length enhances device efficiency in small molecule photovoltaics. Journal of Materials Chemistry A. 6 (20), pp. 9445-9450. https://doi.org/10.1039/C8TA01226A
Improved efficiency of PbS quantum dot sensitized NiO photocathodes with naphthalene diimide electron acceptor bound to the surface of the nanocrystals
Raissi, Mahfoudh, Sajjad, T, Farré, Yoann, Roland, Thomas J, Ruseckas, Arvydas, Samuel, Ifor DW and Odobel, Fabrice (2018). Improved efficiency of PbS quantum dot sensitized NiO photocathodes with naphthalene diimide electron acceptor bound to the surface of the nanocrystals. Solar Energy Materials and Solar Cells. 181, pp. 71-76. https://doi.org/10.1016/j.solmat.2017.12.029
In situ formation and photo patterning of emissive quantum dots in small organic molecules
Bansal, Ashu K, Sajjad, T, Antolini, Francesco, Stroea, Lenuta, Gečys, Paulius, Raciukaitis, Gediminas, André, Pascal, Hirzer, Andreas, Schmidt, Volker and Ortolani, Luca (2018). In situ formation and photo patterning of emissive quantum dots in small organic molecules. Nanoscale. 7 (25), pp. 11163-11172. https://doi.org/10.1039/C5NR01401H
pH-Induced transformation of ligated Au 25 to brighter Au 23 nanoclusters
Waszkielewicz, Magdalena, Olesiak-Banska, Joanna, Comby-Zerbino, Clothilde, Bertorelle, Franck, Dagany, Xavier, Bansal, Ashu K, Sajjad, T, Samuel, Ifor DW, Sanader, Zeljka and Rozycka, Miroslawa (2018). pH-Induced transformation of ligated Au 25 to brighter Au 23 nanoclusters. Nanoscale. 10 (24), pp. 11335-11341. https://doi.org/10.1039/C8NR00660A
Role of lattice distortion and A site cation in the phase transitions of methylammonium lead halide perovskites
Harwell, Jonathon R, Payne, Julia L, Sajjad, T., Heutz, Frank JL, Dawson, Daniel M, Whitfield, Pamela S, Irvine, John TS, Samuel, Ifor DW and Carpenter, Michael A (2018). Role of lattice distortion and A site cation in the phase transitions of methylammonium lead halide perovskites. Physical Review Materials. 2 (6), pp. 065404-065404. https://doi.org/https://www.doi.org/10.1103/PhysRevMaterials.2.065404
Triptycene as a Supramolecular Additive in PTB7: PCBM blends and its Influence on Photovoltaic Properties
Krishnan Jagadamma, Lethy, McCarron, Liam J, Wiles, Alan A, Savikhin, Victoria, Sajjad, T., Yazdani, Mahdieh, Rotello, Vincent M, Toney, Michael F, Cooke, Graeme and Samuel, Ifor DW (2018). Triptycene as a Supramolecular Additive in PTB7: PCBM blends and its Influence on Photovoltaic Properties. ACS applied materials & interfaces. 10 (29), pp. 24665-24678. https://doi.org/https://www.doi.org/10.1021/acsami.8b03114
Tuning the Exciton Diffusion Coefficient of Polyfluorene Based Semiconducting Polymers
Sajjad, T., Ward, A. J, Ruseckas, A., Bansal, A. K, Allard, S., Scherf, U. and Samuel, I. DW (2018). Tuning the Exciton Diffusion Coefficient of Polyfluorene Based Semiconducting Polymers. physica status solidi (RRL)–Rapid Research Letters. 13 (3), pp. 1800500-1800500. https://doi.org/https://www.doi.org/10.1002/pssr.201800500
Oxidation states and ionicity
Walsh, A., Sokol, A.A., Buckeridge, J., Scanlon, D.O. and Catlow, C.R.A. (2018). Oxidation states and ionicity. Nature Materials. 17, p. 958–964. https://doi.org/10.1038/s41563-018-0165-7
Prediction of multiband luminescence due to the gallium vacancy–oxygen defect complex in GaN
Xie, Z., Sui, Y., Buckeridge, J., Sokol, A.A., Keal, T.W. and Walsh, A. (2018). Prediction of multiband luminescence due to the gallium vacancy–oxygen defect complex in GaN. Applied Physics Letters. 112, p. 262104. https://doi.org/10.1063/1.5026751
Deep vs shallow nature of oxygen vacancies and consequent n-type carrier concentrations in transparent conducting oxides
Buckeridge, J., Catlow, C.R.A., Farrow, M.R., Logsdail, A.J., Scanlon, D.O., Keal, T.W., Sherwood, P., Woodley, S.M. and Sokol, A.A. (2018). Deep vs shallow nature of oxygen vacancies and consequent n-type carrier concentrations in transparent conducting oxides. Physical Review Materials. 2, p. 054604. https://doi.org/10.1103/PhysRevMaterials.2.054604
Defect Engineering of Earth-Abundant Solar Absorbers BiSI and BiSeI
Ganose, A.M., Matsumoto, S., Buckeridge, J. and Scanlon, D.O. (2018). Defect Engineering of Earth-Abundant Solar Absorbers BiSI and BiSeI. Chemistry of Materials. 30, pp. 3827-3835. https://doi.org/10.1021/acs.chemmater.8b01135
Defect formation in In2O3 and SnO2: a new atomistic approach based on accurate lattice energies
Hou, Q., Buckeridge, J., Lazauskas, T., Mora-Fonz, D., Sokol, A.A., Woodley, S.M. and Catlow, C.R.A. (2018). Defect formation in In2O3 and SnO2: a new atomistic approach based on accurate lattice energies. The Journal of Materials Chemistry C. 6, pp. 12386-12395. https://doi.org/10.1039/C8TC04760J
Thermodynamically accessible titanium clusters Ti_N, N = 2–32
Lazauskas, T., Sokol, A.A., Buckeridge, J., Catlow, C.R.A., Escher, S.G.E.T., Farrow, M.R., Mora-Fonz, D., Blum, V.W., Phaahla, T.M., Chauke, H.R., Ngoepee, P.E. and Woodley, S.M. (2018). Thermodynamically accessible titanium clusters Ti_N, N = 2–32 . Physical Chemistry Chemical Physics. 20, pp. 13962-13973. https://doi.org/10.1039/C8CP00406D
Greener synthesis of dimethyl carbonate using a novel tin-zirconia/graphene nanocomposite catalyst
Saada, R, Aboelazayem, O, Kellici, S, Heil, T, Morgan, D, Lampronti, G and Saha, B (2018). Greener synthesis of dimethyl carbonate using a novel tin-zirconia/graphene nanocomposite catalyst. Applied Catalysis B: Environmental. 226, pp. 451-462. https://doi.org/10.1016/j.apcatb.2017.12.081
Optimization of 3D ZnO brush-like nanorods for dye-sensitized solar cells
Pace, S, Resmini, A, Tredici, IG, Soffientini, A, Liao, X, Dunn, S, Briscoe, J and Anselmi-Tamburini, U (2018). Optimization of 3D ZnO brush-like nanorods for dye-sensitized solar cells. RSC Advances. 8, pp. 9775-9782. https://doi.org/10.1039/C7RA13128C
Enhanced discharge energy density of rGO/PVDF nanocomposites: The role of the heterointerface
Zhang, Y, Wang, Y, Qi, S, Dunn, S, Dong, H and Button, T (2018). Enhanced discharge energy density of rGO/PVDF nanocomposites: The role of the heterointerface. Applied Physics Letters. 112 (20), pp. 202904-202904. https://doi.org/10.1063/1.5026180
Greener synthesis of butylene carbonate via CO2 utilisation using graphene-inorganic nanocomposite catalysts
Onyenkeadi, V, Aboelazayem, O, Kellici, S and Saha, B (2018). Greener synthesis of butylene carbonate via CO2 utilisation using graphene-inorganic nanocomposite catalysts. GPE 2018 – 6th International Congress on Green Process Engineering. Toulouse, France 03 - 06 Jun 2018
Greener synthesis of 1,2-butylene carbonate from CO2 using graphene-inorganic nanocomposite catalyst
Onyenkeadi, V, Kellici, S and Saha, B (2018). Greener synthesis of 1,2-butylene carbonate from CO2 using graphene-inorganic nanocomposite catalyst. Energy. 165, pp. 867-876. https://doi.org/10.1016/j.energy.2018.09.135
Continuous Hydrothermal Flow Synthesis of Graphene Quantum Dots
Kellici, S, Acord, J, Power, N, Morgan, D, Heil, T, Coppo, P, Middelkoop, V, Baragau, I., Moore, K and Raston, C (2018). Continuous Hydrothermal Flow Synthesis of Graphene Quantum Dots. Reaction Chemistry and Engineering. 6. https://doi.org/10.1039/C8RE00158H
Green Process Engineering as the Key to Future Processes
Patel, D, Kellici, S and Saha, B (2014). Green Process Engineering as the Key to Future Processes. Processes. 2 (1), pp. 311-332.
A saturated red color converter for visible light communication using a blend of star-shaped organic semiconductors
Sajjad, T, Manousiadis, PP, Orofino, Clara, Kanibolotsky, AL, Findlay, Neil J, Rajbhandari, Sujan, Vithanage, DA, Chun, Hyunchae, Faulkner, GE and O’Brien, DC (2017). A saturated red color converter for visible light communication using a blend of star-shaped organic semiconductors. Applied Physics Letters. 110 (1), pp. 013302-013302. https://doi.org/10.1063/1.4971823
Correlating photovoltaic properties of PTB7-Th:PC71BM blend to photophysics and microstructure as a function of thermal annealing
Jagadamma, Lethy Krishnan, Sajjad, Muhammad T, Savikhin, Victoria, Toney, Michael F, Samuel, Ifor DW and Sajjad, T (2017). Correlating photovoltaic properties of PTB7-Th:PC71BM blend to photophysics and microstructure as a function of thermal annealing. Journal of Materials Chemistry A. 5 (28), pp. 14646-14657. https://doi.org/10.1039/C7TA03144K
Exciton diffusion length and charge extraction yield in organic bilayer solar cells
Siegmund, B., Sajjad, T, Widmer, J., Ray, D., Koerner, C., Riede, M., Leo, K., Samuel, I.D.W. and Vandewal, K. (2017). Exciton diffusion length and charge extraction yield in organic bilayer solar cells. Advanced Materials. 29 (12), pp. 1604424-1604424. https://doi.org/10.1002/adma.201604424
Narrow-band anisotropic electronic structure of ReS2
Biswas, D, Ganose, Alex M, Yano, R, Riley, JM, Bawden, L, Clark, OJ, Feng, J, Collins-Mcintyre, L, Sajjad, T and Meevasana, W (2017). Narrow-band anisotropic electronic structure of ReS2. Physical Review B. 96 (8). https://doi.org/10.1103/PhysRevB.96.085205
Novel 4, 8-benzobisthiazole copolymers and their field-effect transistor and photovoltaic applications
Conboy, G., Taylor, R.G.D., Findlay, N.J., Kanibolotsky, A.L., Inigo, A.R., Ghosh, S.S., Ebenhoch, B., Jagadamma, L.K., Thalluri, G.K.V.V. and Sajjad, T. (2017). Novel 4, 8-benzobisthiazole copolymers and their field-effect transistor and photovoltaic applications. Journal of Materials Chemistry C. 5 (45), pp. 11927-11936. https://doi.org/10.1039/C7TC03959J
Polymer colour converter with very high modulation bandwidth for visible light communications
Vithanage, DA, Kanibolotsky, AL, Rajbhandari, S, Manousiadis, PP, Sajjad, T., Chun, H, Faulkner, GE, O'Brien, DC, Skabara, PJ, Samuel, IDW and Turnbull, GA (2017). Polymer colour converter with very high modulation bandwidth for visible light communications. Journal of Materials Chemistry C. 5 (35), pp. 8916-8920. https://doi.org/10.1039/c7tc03787b
Size dependence of efficiency of PbS quantum dots in NiO-based dye sensitised solar cells and mechanistic charge transfer investigation
Raissi, Mahfoudh, Sajjad, T., Pellegrin, Yann, Roland, Thomas Jean, Jobic, Stéphane, Boujtita, Mohammed, Ruseckas, Arvydas, Samuel, Ifor DW and Odobel, Fabrice (2017). Size dependence of efficiency of PbS quantum dots in NiO-based dye sensitised solar cells and mechanistic charge transfer investigation. Nanoscale. 9 (40), pp. 15566-15575. https://doi.org/https://www.doi.org/10.1039/C7NR03698A
Tuning crystalline ordering by annealing and additives to study its effect on exciton diffusion in a polyalkylthiophene copolymer
Chowdhury, Mithun, Sajjad, T., Savikhin, Victoria, Hergué, Noémie, Sutija, Karina B, Oosterhout, Stefan D, Toney, Michael F, Dubois, Philippe, Ruseckas, Arvydas and Samuel, Ifor DW (2017). Tuning crystalline ordering by annealing and additives to study its effect on exciton diffusion in a polyalkylthiophene copolymer. Physical Chemistry Chemical Physics. 19 (19), pp. 12441-12451. https://doi.org/https://www.doi.org/10.1039/C7CP00877E
Screening Divalent Metals for A- and B-Site Dopants in LaFeO3
Taylor, F.H., Buckeridge, J. and Catlow, C.R.A. (2017). Screening Divalent Metals for A- and B-Site Dopants in LaFeO3. Chemistry of Materials. 29, pp. 8147-8157. https://doi.org/10.1021/acs.chemmater.7b01993
Quantum Mechanical/Molecular Mechanical (QM/MM) Approaches
Catlow, C.R.A., Buckeridge, J., Farrow, M.R., Logsdail, A.J. and Sokol, A.A. (2017). Quantum Mechanical/Molecular Mechanical (QM/MM) Approaches. in: Dronskowski, R., Kikkawa, S. and Stein, A. (ed.) Handbook of Solid State Chemistry Wiley. pp. 647-680
Electron Counting in Solids: Oxidation States, Partial Charges, and Ionicity
Walsh, A., Sokol, A.A., Buckeridge, J., Scanlon, D.O. and Catlow, C.R.A. (2017). Electron Counting in Solids: Oxidation States, Partial Charges, and Ionicity. The Journal of Physical Chemistry Letters. 8, pp. 2074-2075. https://doi.org/10.1021/acs.jpclett.7b00809
Heterostructures of GaN with SiC and ZnO enhance carrier stability and separation in framework semiconductors
Farrow, M.R., Buckeridge, J., Lazauskas, T., Mora-Fonz, D., Scanlon, D.O., Catlow, C.R.A., Woodley, S.M. and Sokol, A.A. (2017). Heterostructures of GaN with SiC and ZnO enhance carrier stability and separation in framework semiconductors. Physica Status Solidi A. 214, p. 1600440. https://doi.org/10.1002/pssa.201600440
Carbon-Nanodot Solar Cells from Renewable Precursors
Marinovic, A, Kiat, LS, Dunn, S, Titirici, MM and Briscoe, J (2017). Carbon-Nanodot Solar Cells from Renewable Precursors. ChemSusChem. 10 (5), pp. 1004-1013. https://doi.org/10.1002/cssc.201601741
Rapid synthesis of graphene quantum dots using a continuous hydrothermal flow synthesis approach
Kellici, S, Acord, J, Power, N, Morgan, D, Coppo, P, Heil, T and Saha, B (2017). Rapid synthesis of graphene quantum dots using a continuous hydrothermal flow synthesis approach. RSC Advances. 24, pp. 14716-14720. https://doi.org/10.1039/c7ra00127d
Photoelectrocatalysis of Rhodamine B and solar hydrogen production by TiO2 and Pd/TiO2 catalyst systems
Yilmaz, P, Lacerda, A M, Larrosa, I and Dunn, S (2017). Photoelectrocatalysis of Rhodamine B and solar hydrogen production by TiO2 and Pd/TiO2 catalyst systems. Electrochimica Acta. 231, pp. 641-649. https://doi.org/10.1016/j.electacta.2017.02.035
Selective Calixarene Directed Synthesis of MXene Plates, Crumpled Sheets, Spheres and Scrolls.
Vaughn, A, Ball, J, Heil, T, Morgan, D, Lampronti, G, Maršalkaitė, G, Raston, CL, Power, N and Kellici, S (2017). Selective Calixarene Directed Synthesis of MXene Plates, Crumpled Sheets, Spheres and Scrolls. Chemistry. 23 (34), pp. 8128-8133. https://doi.org/10.1002/chem.201701702
Greener synthesis of 1, 2 butylene carbonate from CO2 using graphene-inorganic nanocomposite catalysis
Onyenkeadi, V, Kellici, S and Saha, B (2017). Greener synthesis of 1, 2 butylene carbonate from CO2 using graphene-inorganic nanocomposite catalysis. SEEP 2017 –10th International Conference on Sustainable Energy & Environmental Protection. Bled, Slovenia 27 - 30 Jun 2017
Enhanced photocatalytic activity of heterostructured ferroelectric BaTiO3/α-Fe2O3 and the significance of interface morphology control
Cui, Y, Briscoe, J, Wang, Y, Tarakina, N V and Dunn, S (2017). Enhanced photocatalytic activity of heterostructured ferroelectric BaTiO3/α-Fe2O3 and the significance of interface morphology control. ACS applied materials & interfaces. 9 (29), pp. 24518-24526. https://doi.org/10.1021/acsami.7b03523
Pyroelectric energy harvesting for water splitting
Xie, M, Dunn, S, Le Boulbar, E and Bowen, C R (2017). Pyroelectric energy harvesting for water splitting. International Journal of Hydrogen Energy. 42 (37), pp. 23437-23445. https://doi.org/10.1016/j.ijhydene.2017.02.086
Greener synthesis of styrene carbonate from CO2 using graphene-inorganic nanocomposite catalysts
Onyenkeadi, V, Kellici, S and Saha, B (2017). Greener synthesis of styrene carbonate from CO2 using graphene-inorganic nanocomposite catalysts. 10th World Congress of Chemical Engineering (WCCE10). Barcelona, Spain 01 - 05 Oct 2017
New Pathways in the Synthesis of 2-Dimensional Materials
Kellici, S (2017). New Pathways in the Synthesis of 2-Dimensional Materials. 1st Euro-Mediterranean Conference for Environmental Integration. Sousse, Tunisia 22 - 25 Nov 2017 Springer. https://doi.org/10.1007/978-3-319-70548-4_1
One-Dimensional Nanosystems
Buckeridge, J. and Sokol, A. A. One-Dimensional Nanosystems. in: Bromley, S. T. and Zwijnenburg, M. A. (ed.) Computational Modeling of Inorganic Nanomaterials CRC Press. pp. 47-82
Single Step Solution Processed GaAs Thin Films from GaMe3 and tBuAsH2 under Ambient Pressure
Sathasivam, S., Arnepalli, R. R., Bhachu, D. S., Lu, Y., Buckeridge, J., Scanlon, D. O., Kumar, B., Singh, K. K., Visser, R. J., Blackman, C. S. and Carmalt, C. J. Single Step Solution Processed GaAs Thin Films from GaMe3 and tBuAsH2 under Ambient Pressure. The Journal of Physical Chemistry C. 120, pp. 7013-7019. https://doi.org/10.1021/acs.jpcc.6b00850
Bulk electronic, elastic, structural, and dielectric properties of the Weyl semimetal TaAs
Buckeridge, J., Jevdokimovs, D., Catlow, C. R. A. and Sokol, A. A. Bulk electronic, elastic, structural, and dielectric properties of the Weyl semimetal TaAs. Physical Review B. 93, p. 125205. https://doi.org/10.1103/PhysRevB.93.125205
BODIPY star-shaped molecules as solid state colour converters for visible light communications
Vithanage, DA, Manousiadis, PP, Sajjad, T, Rajbhandari, Sujan, Chun, Hyunchae, Orofino, Clara, Cortizo-Lacalle, Diego, Kanibolotsky, AL, Faulkner, Grahame and Findlay, NJ (2016). BODIPY star-shaped molecules as solid state colour converters for visible light communications. Applied Physics Letters. 109 (1), pp. 013302-013302. https://doi.org/10.1063/1.4953789
Controlling the emission efficiency of blue-green iridium (iii) phosphorescent emitters and applications in solution-processed organic light-emitting diodes
Sajjad, T, Sharma, Nidhi, Pal, Amlan K, Hasan, Kamrul, Xie, Guohua, Kölln, Lisa S, Hanan, Garry S, Samuel, Ifor DW and Zysman-Colman, Eli (2016). Controlling the emission efficiency of blue-green iridium (iii) phosphorescent emitters and applications in solution-processed organic light-emitting diodes. Journal of Materials Chemistry C. 4 (38), pp. 8939-8946. https://doi.org/10.1039/C6TC02909D
Efficient eco-friendly inverted quantum dot sensitized solar cells
Park, J., Sajjad, T, Jouneau, P-H., Ruseckas, A., Faure-Vincent, J., Samuel, I.D.W., Reiss, P. and Aldakov, D. (2016). Efficient eco-friendly inverted quantum dot sensitized solar cells. Journal of Materials Chemistry A. 4 (3), pp. 827-837. https://doi.org/10.1039/C5TA06769C
Demonstration of the donor characteristics of Si and O defects in GaN using hybrid QM/MM
Xie, Z., Sui, Y., Buckeridge, J., Catlow, C.R.A., Keal, T.W., Sherwood, P., Walsh, A., Scanlon, D.O., Woodley, S.M. and Sokol, A.A. (2016). Demonstration of the donor characteristics of Si and O defects in GaN using hybrid QM/MM. Physica Status Solidi A. 214, p. 1600445. https://doi.org/10.1002/pssa.201600445
Defects and Oxide Ion Migration in the Solid Oxide Fuel Cell Cathode Material LaFeO3
Taylor, F.H., Buckeridge, J. and Catlow, C.R.A. (2016). Defects and Oxide Ion Migration in the Solid Oxide Fuel Cell Cathode Material LaFeO3. Chemistry of Materials. 28, pp. 8210-8220. https://doi.org/10.1021/acs.chemmater.6b03048
Nonstoichiometry and Weyl fermionic behavior in TaAs
Buckeridge, J., Jevdokimovs, D., Catlow, C.R.A. and Sokol, A.A. (2016). Nonstoichiometry and Weyl fermionic behavior in TaAs. Physical Review B. 94, p. 180101(R). https://doi.org/10.1103/PhysRevB.94.180101
Engineering Valence Band Dispersion for High Mobility p-Type Semiconductors
Williamson, B.A.D., Buckeridge, J., Brown, J., Ansbrot, S., Palgrave, R.G. and Scanlon, D.O. (2016). Engineering Valence Band Dispersion for High Mobility p-Type Semiconductors. Chemistry of Materials. 29, pp. 2402-2413. https://doi.org/10.1021/acs.chemmater.6b03306
Band gap reduction in InNxSb1-x alloys: Optical absorption, k · P modeling, and density functional theory
Linhart, W.M., Rajpalke, M.K., Buckeridge, J., Murgatroyd, P.A.E., Bomphrey, J.J., Alaria, J., Catlow, C.R.A., Scanlon, D.O., Ashwin, M.J. and Veal, T.D. (2016). Band gap reduction in InNxSb1-x alloys: Optical absorption, k · P modeling, and density functional theory . Applied Physics Letters. 109, p. 132104. https://doi.org/10.1063/1.4963836
Vibronic Structure in Room Temperature Photoluminescence of the Halide Perovskite Cs3Bi2Br9
Bass, K.K., Estergreen, L., Savory, C.N., Buckeridge, J., Scanlon, D.O., Djurovich, P.I., Bradforth, S.E., Thompson, M.E. and Melot, B.C. (2016). Vibronic Structure in Room Temperature Photoluminescence of the Halide Perovskite Cs3Bi2Br9. Inorganic Chemistry. 56, pp. 42-45. https://doi.org/10.1021/acs.inorgchem.6b01571
Efficient and accurate approach to modeling the microstructure and defect properties of LaCoO3
Buckeridge, J., Taylor, F. H. and Catlow, C. R. A. (2016). Efficient and accurate approach to modeling the microstructure and defect properties of LaCoO3. Physical Review B. 93, p. 155123. https://doi.org/10.1103/PhysRevB.93.155123
Bismuth ferrite enhanced ZnO solid state dye-sensitised solar cell
Loh, L, Briscoe, J and Dunn, S (2016). Bismuth ferrite enhanced ZnO solid state dye-sensitised solar cell. Procedia Engineering. 139, pp. 15-21. https://doi.org/10.1016/j.proeng.2015.09.235
Effect of internal electric fields on charge carrier dynamics in a ferroelectric material for solar energy conversion
Morris, MR, Pendlebury, SR, Hong, J, Dunn, S and Durrant, JR (2016). Effect of internal electric fields on charge carrier dynamics in a ferroelectric material for solar energy conversion. Advanced Materials. 28 (33), pp. 7123-7128. https://doi.org/10.1002/adma.201601238
Tuning the electrocaloric enhancement near the morphotropic phase boundary in lead-free ceramics
Le Goupil, F, McKinnon, R, Koval, V, Viola, G, Dunn, S, Berenov, A, Yan, H and Alford, N (2016). Tuning the electrocaloric enhancement near the morphotropic phase boundary in lead-free ceramics. Scientific Reports. 6, p. 28251. https://doi.org/10.1038/srep28251
Calixarene Assisted Rapid Synthesis of Silver-Graphene Nanocomposites with Enhanced Antibacterial Activity
Kellici, S, Acord, J, Vaughn, A, Power, N, Morgan, D, Heil, T, Facq, S and Lampronti, G (2016). Calixarene Assisted Rapid Synthesis of Silver-Graphene Nanocomposites with Enhanced Antibacterial Activity. ACS applied materials & interfaces. 8 (29), pp. 19038-19046. https://doi.org/10.1021/acsami.6b06052
Structural, Optical and Magnetic Properties of Cu-Doped ZnO Nanoparticles by Co-Precipitation Method
Fabbiyola, S, Kennedy, L J, JudithVijaya, J, Bououdina, M and Dunn, S (2016). Structural, Optical and Magnetic Properties of Cu-Doped ZnO Nanoparticles by Co-Precipitation Method. Journal of Nanoscience and Nanotechnology. 16 (9), pp. 9722-9730. https://doi.org/10.1166/jnn.2016.12094
Controlling exciton diffusion and fullerene distribution in photovoltaic blends by side chain modification
Sajjad, T, Ward, Alexander J, Kästner, Christian, Ruseckas, Arvydas, Hoppe, Harald and Samuel, Ifor DW (2015). Controlling exciton diffusion and fullerene distribution in photovoltaic blends by side chain modification. The journal of physical chemistry letters. 6 (15), pp. 3054-3060. https://doi.org/10.1021/acs.jpclett.5b01059
Fluorescent Red-Emitting BODIPY Oligofluorene Star-Shaped Molecules as a Color Converter Material for Visible Light Communications
Sajjad, T, Manousiadis, Pavlos P, Orofino, Clara, Cortizo-Lacalle, Diego, Kanibolotsky, Alexander L, Rajbhandari, Sujan, Amarasinghe, Dimali, Chun, Hyunchae, Faulkner, Grahame and O’Brien, Dominic C (2015). Fluorescent Red-Emitting BODIPY Oligofluorene Star-Shaped Molecules as a Color Converter Material for Visible Light Communications. Advanced optical materials. 3 (4), pp. 536-540. https://doi.org/10.1002/adom.201400424
Mercaptophosphonic acids as efficient linkers in quantum dot sensitized solar cells
Aldakov, D, Sajjad, T, Ivanova, V, Bansal, AK, Park, J, Reiss, P and Samuel, IDW (2015). Mercaptophosphonic acids as efficient linkers in quantum dot sensitized solar cells. Journal of Materials Chemistry A. 3 (37), pp. 19050-19060. https://doi.org/10.1039/C5TA04021C
Novel fast color-converter for visible light communication using a blend of conjugated polymers
Sajjad, T, Manousiadis, Pavlos P, Chun, Hyunchae, Vithanage, Dimali A, Rajbhandari, Sujan, Kanibolotsky, Alexander L, Faulkner, Grahame, O’Brien, Dominic, Skabara, Peter J and Samuel, Ifor DW (2015). Novel fast color-converter for visible light communication using a blend of conjugated polymers. Acs Photonics. 2 (2), pp. 194-199. https://doi.org/10.1021/ph500451y
Band energy control of molybdenum oxide by surface hydration
Butler, K. T., Crespo-Otero, R., Buckeridge, J., Scanlon, D. O., Bovill, E., Lidzey, D. and Walsh, A. (2015). Band energy control of molybdenum oxide by surface hydration . Applied Physics Letters. 107, p. 231605. https://doi.org/10.1063/1.4937460
Buckeridge et al. Reply:
Buckeridge, J., Catlow, C. R. A., Scanlon, D. O., Keal, T. W., Sherwood, P., Miskufova, M., Walsh, A., Woodley, S. M. and Sokol, A. A. (2015). Buckeridge et al. Reply: Physical Review Letters. 115 (2), p. 029702. https://doi.org/10.1103/PhysRevLett.115.029702
Polymorph Engineering of TiO2: Demonstrating How Absolute Reference Potentials Are Determined by Local Coordination
Buckeridge, J., Butler, K. T., Catlow, C. R. A., Logsdail, A. J., Scanlon, D. O., Shevlin, S. A., Woodley, S. M., Sokol, A. A. and Walsh, A. (2015). Polymorph Engineering of TiO2: Demonstrating How Absolute Reference Potentials Are Determined by Local Coordination. Chemistry of Materials. 27, pp. 3844-3851. https://doi.org/10.1021/acs.chemmater.5b00230
Morphological Features and Band Bending at Nonpolar Surfaces of ZnO
Mora-Fonz, D., Buckeridge, J., Logsdail, A. J., Scanlon, D. O., Sokol, A. A., Woodley, S. M. and Catlow, C. R. A. (2015). Morphological Features and Band Bending at Nonpolar Surfaces of ZnO. The Journal of Physical Chemistry C. 119, pp. 11598-11611. https://doi.org/10.1021/acs.jpcc.5b01331
Determination of the Nitrogen Vacancy as a Shallow Compensating Center in GaN Doped with Divalent Metals
Buckeridge, J., Catlow, C. R. A., Scanlon, D. O., Keal, T. W., Sherwood, P., Miskufova, M., Walsh, A., Woodley, S. M. and Sokol, A. A. (2015). Determination of the Nitrogen Vacancy as a Shallow Compensating Center in GaN Doped with Divalent Metals. Physical Review Letters. 114, p. 016405. https://doi.org/10.1103/PhysRevLett.114.016405
Crystal electron binding energy and surface work function control of tin dioxide
Butler, K. T., Buckeridge, J., Catlow, C. R. A. and Walsh, A. Crystal electron binding energy and surface work function control of tin dioxide. Physical Review B. 89, p. 115320. https://doi.org/10.1103/PhysRevB.89.115320
Photophysical and structural characterisation of in situ formed quantum dots
Bansal, AK, Antolini, F, Sajjad, T, Stroea, L, Mazzaro, R, Ramkumar, SG, Kass, K-J, Allard, S, Scherf, U and Samuel, IDW (2014). Photophysical and structural characterisation of in situ formed quantum dots. Physical Chemistry Chemical Physics. 16 (20), pp. 9556-9564. https://doi.org/https://www.doi.org/10.1039/C4CP00727A
Synthesis and properties of novel star-shaped oligofluorene conjugated systems with BODIPY cores
Orofino-Pena, Clara, Cortizo-Lacalle, Diego, Cameron, Joseph, Sajjad, T., Manousiadis, Pavlos P, Findlay, Neil J, Kanibolotsky, Alexander L, Amarasinghe, Dimali, Skabara, Peter J and Tuttle, Tell (2014). Synthesis and properties of novel star-shaped oligofluorene conjugated systems with BODIPY cores. Beilstein journal of organic chemistry. 10, pp. 2704-2714. https://doi.org/https://www.doi.org/10.3762/bjoc.10.285
From Stable ZnO and GaN Clusters to Novel Double Bubbles and Frameworks
Farrow, M. R., Buckeridge, J., Catlow, C. R. A., Logsdail, A. J., Scanlon, D. O., Sokol, A. A. and Woodley, S. M. (2014). From Stable ZnO and GaN Clusters to Novel Double Bubbles and Frameworks. Inorganics. 2, pp. 248-263. https://doi.org/10.3390/inorganics2020248
N incorporation and associated localized vibrational modes in GaSb
Buckeridge, J., Scanlon, D. O., Veal, T. D., Ashwin, M. J., Walsh, A. and Catlow, C. R. A. (2014). N incorporation and associated localized vibrational modes in GaSb. Physical Review B. 89, p. 014107. https://doi.org/10.1103/PhysRevB.89.014107
Double bubbles: a new structural motif for enhanced electron–hole separation in solids
Sokol, A. A., Farrow, M. R., Buckeridge, J., Logsdail, A. J., Catlow, C. R. A., Scanlon, D. O. and Woodley, S. M. (2014). Double bubbles: a new structural motif for enhanced electron–hole separation in solids. Physical Chemistry Chemical Physics. 16, pp. 21098-21105. https://doi.org/10.1039/C4CP01900H
Understanding doping anomalies in degenerate p-type semiconductor LaCuOSe
Scanlon, D. O., Buckeridge, J., Catlow, C. R. A. and Watson, G. W. (2014). Understanding doping anomalies in degenerate p-type semiconductor LaCuOSe . Journal of Materials Chemistry C. 17, pp. 3429-3438. https://doi.org/10.1039/C4TC00096J
Automated procedure to determine the thermodynamic stability of a material and the range of chemical potentials necessary for its formation relative to competing phases and compounds
Buckeridge, J., Scanlon, D. O., Walsh, A. and Catlow, C. R. A. (2014). Automated procedure to determine the thermodynamic stability of a material and the range of chemical potentials necessary for its formation relative to competing phases and compounds. Computer Physics Communications. 185, pp. 330-338. https://doi.org/10.1016/j.cpc.2013.08.026
Imaging the continuous hydrothermal flow synthesis of nanoparticulate CeO2 at different supercritical water temperatures using in situ angle-dispersive diffraction
Middelkoop, V, Tighe, CJ, Kellici, S, Gruar, RI, Perkins, JM, Jacques, SDM, Barnes, P and Darr, JA (2014). Imaging the continuous hydrothermal flow synthesis of nanoparticulate CeO2 at different supercritical water temperatures using in situ angle-dispersive diffraction. Journal of Supercritical Fluids. 87, pp. 118 - 128. https://doi.org/10.1016/j.supflu.2013.12.022
Optical and photocatalytic behaviours of nanoparticles in the Ti-Zn-O binary system
Goodall, JBM, Kellici, S, Illsley, D, Lines, R, Knowles, JC and Darr, JA (2014). Optical and photocatalytic behaviours of nanoparticles in the Ti-Zn-O binary system. RSC Advances. 4 (60), pp. 31799 - 31809. https://doi.org/10.1039/c3ra48030e
Measurement of a reaction-diffusion crossover in exciton-exciton recombination inside carbon nanotubes using femtosecond optical absorption
Allam, J, Sajjad, T, Sutton, R, Litvinenko, K, Wang, Zilong, Siddique, S, Yang, Q-H, Loh, Wei H and Brown, T (2013). Measurement of a reaction-diffusion crossover in exciton-exciton recombination inside carbon nanotubes using femtosecond optical absorption. Physical review letters. 111 (19), pp. 197401-197401. https://doi.org/10.1103/PhysRevLett.111.197401
Acoustic enhancement of polymer/ZnO nanorod photovoltaic device performance
Shoaee, S, Briscoe, J, Durrant, JR and Dunn, S (2013). Acoustic enhancement of polymer/ZnO nanorod photovoltaic device performance. Advanced Materials. 26 (2), pp. 263-268. https://doi.org/10.1002/adma.201303304