Crystal electron binding energy and surface work function control of tin dioxide

Journal article

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
AuthorsButler, K. T., Buckeridge, J., Catlow, C. R. A. and Walsh, A.
Abstract

The work function of a material is commonly used as an intrinsic reference for band alignment; however, it is notoriously susceptible to extrinsic conditions. Following the classification of Bardeen we calculate values for the bulk binding energy of electrons in rutile-structured SnO2 and the effect of the surface on the work function, thus highlighting the role of the surface in determining the energy levels of a material. Furthermore we demonstrate how, through the use of ultrathin heteroepitaxial oxide layers (SiO2, TiO2, PbO2) at the surface, the work function can be tuned to achieve energy levels commensurate with important technological materials. This approach can be extended from transparent conducting oxides to other semiconducting materials.

JournalPhysical Review B
Journal citation89, p. 115320
Digital Object Identifier (DOI)https://doi.org/10.1103/PhysRevB.89.115320
Web address (URL)https://journals.aps.org/prb/abstract/10.1103/PhysRevB.89.115320
Publication dates
Print28 Mar 2014
Publication process dates
Accepted26 Nov 2013
Deposited21 Oct 2019
Accepted author manuscript
License
File Access Level
Open
Permalink -

https://openresearch.lsbu.ac.uk/item/88419

Download files

Accepted author manuscript
SnO2_v3.pdf
License: CC BY 4.0
File access level: Open

  • 114
    total views
  • 187
    total downloads
  • 1
    views this month
  • 2
    downloads this month

Export as

Related outputs

Environment-Driven Variability in Absolute Band Edge Positions and Work Functions of Reduced Ceria
Zhang, X., Blackman, C., Palgrave, R., Ashraf, S., Dey, A., Blunt, M., Zhang, X., Liu, T., Sun, S., Zhu, L., Guan, J., Lu, Y., Keal, T., Buckeridge, J., Catlow, C. and Sokol, A. (2024). Environment-Driven Variability in Absolute Band Edge Positions and Work Functions of Reduced Ceria. Journal of the American Chemical Society. 146 (24), pp. 16814-16829. https://doi.org/10.1021/jacs.4c05053
Bulk and Surface Contributions to Ionisation Potentials of Metal Oxides
Zhang, X., Liu, T., Zhu, L., Guan, J., Lu, Y., Keal, T. W., Buckeridge, J., Catlow, R. and Sokol, A. A. (2023). Bulk and Surface Contributions to Ionisation Potentials of Metal Oxides. Angewandte Chemie International Edition. e202308411. https://doi.org/10.1002/anie.202308411
Overcoming the compensation of acceptors in GaN:Mg by defect complex formation
Xie, Z., Buckeridge, J., Catlow, R.C.A., Zhang, A., Keal, T.W., Sherwood, P., Lu, Y., Woodley, S.M. and Sokol, A.A. (2023). Overcoming the compensation of acceptors in GaN:Mg by defect complex formation. APL Materials. 11 (8), p. 080701. https://doi.org/10.1063/5.0148858
Quantum computing and materials science: A practical guide to applying quantum annealing to the configurational analysis of materials
Camino, B., Buckeridge, J., Warburton, P., Kendon, V. and Woodley, S. (2023). Quantum computing and materials science: A practical guide to applying quantum annealing to the configurational analysis of materials. Journal of Applied Physics. 133 (22). https://doi.org/10.1063/5.0151346
Outstanding visible light photocatalysis by nano-TiO2 hybrids with nitrogen-doped carbon quantum dots and/or reduced graphene oxide
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
Toward a Consistent Prediction of Defect Chemistry in CeO2
Zhang, X., Zhu, Lei, Hou, Qing, Guan, Jingcheng, Lu, Y., Keal, T., Buckeridge, J., Catlow, C. and Sokol, A. (2022). Toward a Consistent Prediction of Defect Chemistry in CeO2. Chemistry of Materials. 35 (1), pp. 207-227. https://doi.org/10.1021/acs.chemmater.2c03019
Insight into the Fergusonite–Scheelite Phase Transition of ABO4-Type Oxides by Density Functional Theory: A Case Study of the Subtleties of the Ground State of BiVO4
Liu, T., Zhang, X., Guan, J., Catlow, C.R.A., Walsh, A., Sokol, A.A. and Buckeridge, J. (2022). Insight into the Fergusonite–Scheelite Phase Transition of ABO4-Type Oxides by Density Functional Theory: A Case Study of the Subtleties of the Ground State of BiVO4. Chemistry of Materials. 34 (12), pp. 5334-5343. https://doi.org/10.1021/acs.chemmater.1c04417
The Interplay of Interstitial and Substitutional Copper in Zinc Oxide
Hou, Q, Buckeridge, J., Walsh, A, Xie, Z., Lu, Y., Keal, T. W., Guan, J., Woodley, S. M., Catlow, C. R. A. and Sokol, A. A. (2021). The Interplay of Interstitial and Substitutional Copper in Zinc Oxide. Frontiers in Chemistry. 9, p. 780935. https://doi.org/10.3389/fchem.2021.780935
BaBi2O6: A Promising n-Type Thermoelectric Oxide with the PbSb2O6 Crystal Structure
Spooner, K.B., Ganose, A.M., Leung, W. W. W., Buckeridge, J., Williamson, B., Palgrave, R. and Scanlon, D. (2021). BaBi2O6: A Promising n-Type Thermoelectric Oxide with the PbSb2O6 Crystal Structure. Chemistry of Materials. 33 (18), pp. 7441-7456. https://doi.org/10.1021/acs.chemmater.1c02164
Identifying Raman modes of Sb2Se3 and their symmetries using angle-resolved polarised Raman spectra
Fleck, N., Hobson, T. D. C., Savory, C. N., Buckeridge, J., Veal, T. D., Correia, M. R., Scanlon, D., Durose, K. and Jäckel, F. (2020). Identifying Raman modes of Sb2Se3 and their symmetries using angle-resolved polarised Raman spectra. Journal of Materials Chemistry A. 8, pp. 8337-8344. https://doi.org/10.1039/D0TA01783C
Enhanced Photocatalytic and Antibacterial Ability of Cu-Doped Anatase TiO2 Thin Films: Theory and Experiment
Alotaibi, A.M., Williamson, B.A.D., Sathasivam, S., Kafizas, A., Alqahtani, M., Sotelo-Vazquez, C., Buckeridge, J., Wu, J., Nair, S.P., Scanlon, D.O. and Parkin, I.P. (2020). Enhanced Photocatalytic and Antibacterial Ability of Cu-Doped Anatase TiO2 Thin Films: Theory and Experiment. ACS applied materials & interfaces. 12 (13), pp. 15348-15361. https://doi.org/10.1021/acsami.9b22056
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
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
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
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
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
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
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