Double bubbles: a new structural motif for enhanced electron–hole separation in solids

Journal article

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
AuthorsSokol, A. A., Farrow, M. R., Buckeridge, J., Logsdail, A. J., Catlow, C. R. A., Scanlon, D. O. and Woodley, S. M.
Abstract

Electron–hole separation for novel composite systems comprised of secondary building units formed from different compounds is investigated with the aim of finding suitable materials for photocatalysis. Pure and mixed SOD and LTA superlattices of (ZnO)12 and (GaN)12, single-shell bubbles are constructed as well as core@shell single component frameworks composed of larger (ZnO)48 and (GaN)48 bubbles with each containing one smaller bubble. Enthalpies of formation for all systems are comparable with fullerenes. Hole and electron separation is achieved most efficiently by the edge sharing framework composed of (GaN)12@(ZnO)48 double bubbles, with the hole localised on the nitrogen within the smaller bubbles and the excited electron on zinc within the larger cages.

Year2014
JournalPhysical Chemistry Chemical Physics
Journal citation16, pp. 21098-21105
Digital Object Identifier (DOI)https://doi.org/10.1039/C4CP01900H
Web address (URL)https://pubs.rsc.org/en/content/articlelanding/2014/CP/C4CP01900H#!divAbstract
Publication dates
Print18 Jun 2014
Publication process dates
Submitted02 May 2014
Accepted16 Jun 2014
Deposited21 Oct 2019
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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
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