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

A. A. Sokol; M. R. Farrow; J. Buckeridge; A. J. Logsdail; C. R.A. Catlow; D. O. Scanlon; S. M. Woodley

doi:10.1039/c4cp01900h

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

A. A. Sokol, M. R. Farrow, J. Buckeridge, A. J. Logsdail, C. R.A. Catlow, D. O. Scanlon, S. M. Woodley^*

^*Corresponding author for this work

Chemistry

Research output: Contribution to journal › Article › peer-review

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.

Original language	English
Pages (from-to)	21098-21105
Number of pages	8
Journal	Physical Chemistry Chemical Physics
Volume	16
Issue number	39
DOIs	https://doi.org/10.1039/c4cp01900h
Publication status	Published - 17 Sept 2014

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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title = "Double bubbles: A new structural motif for enhanced electron-hole separation in solids",

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.",

author = "Sokol, {A. A.} and Farrow, {M. R.} and J. Buckeridge and Logsdail, {A. J.} and Catlow, {C. R.A.} and Scanlon, {D. O.} and Woodley, {S. M.}",

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doi = "10.1039/c4cp01900h",

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T2 - A new structural motif for enhanced electron-hole separation in solids

AU - Sokol, A. A.

AU - Farrow, M. R.

AU - Buckeridge, J.

AU - Logsdail, A. J.

AU - Catlow, C. R.A.

AU - Scanlon, D. O.

AU - Woodley, S. M.

PY - 2014/9/17

Y1 - 2014/9/17

N2 - 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.

AB - 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.

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DO - 10.1039/c4cp01900h

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JF - Physical Chemistry Chemical Physics

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

Abstract

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