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

Sokol, A. A., Farrow, M. R., Buckeridge, Joanna, Logsdail, Andrew ORCID: https://orcid.org/0000-0002-2277-415X, Catlow, Charles ORCID: https://orcid.org/0000-0002-1341-1541, Scanlon, O. and Woodley, S. M. 2014. Double bubbles: a new structural motif for enhanced electron-hole separation in solids. Physical Chemistry Chemical Physics -Cambridge- Royal Society of Chemistry 16 (39) , pp. 21098-21105. 10.1039/C4CP01900H

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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.

Item Type:	Article
Date Type:	Publication
Status:	Published
Schools:	Chemistry
Subjects:	Q Science > QD Chemistry
Additional Information:	First published online 18 June 2014
Publisher:	Royal Society of Chemistry
ISSN:	1463-9076
Date of First Compliant Deposit:	3 June 2016
Date of Acceptance:	16 June 2014
Last Modified:	17 Dec 2023 16:17
URI:	https://orca.cardiff.ac.uk/id/eprint/83882

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