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

Sokol, AA; Farrow, MR; Buckeridge, J; Logsdail, AJ; Catlow, CR; Scanlon, DO; Woodley, SM; (2014) Double bubbles: a new structural motif for enhanced electron-hole separation in solids. Physical Chemistry Chemical Physics , 16 (39) pp. 21098-21105. 10.1039/c4cp01900h. Green open access

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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.

Type: Article
Title: Double bubbles: a new structural motif for enhanced electron-hole separation in solids
Location: England
Open access status: An open access version is available from UCL Discovery
DOI: 10.1039/c4cp01900h
Publisher version: http://dx.doi.org/10.1039/c4cp01900h
Additional information: This journal is ©the Owner Societies 2014. This Open Access Article is licensed under a Creative Commons Attribution 3.0 Unported Licence
UCL classification: UCL
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Chemistry
URI: https://discovery.ucl.ac.uk/id/eprint/1433806
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