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Heterostructures of GaN with SiC and ZnO enhance carrier stability and separation in framework semiconductors

Farrow, Matthew R., Buckeridge, John, Lazauskas, Tomas, Mora-Fonz, David, Scanlon, David O., Catlow, C. Richard A. ORCID:, Woodley, Scott M. and Sokol, Alexey A. 2017. Heterostructures of GaN with SiC and ZnO enhance carrier stability and separation in framework semiconductors. Physica Status Solidi a Applications and Materials Science 214 (4) , 1600440. 10.1002/pssa.201600440

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A computational approach, using the density functional theory, is employed to describe the enhanced electron-hole stability and separation in a novel class of semiconducting composite materials, with the so-called double bubble structural motif, which can be used for photocatalytic applications. We examine the double bubble containing SiC mixed with either GaN or ZnO, as well as related motifs that prove to have low formation energies. We find that a 24-atom SiC sodalite cage inside a 96-atom ZnO cage possesses electronic properties that make this material suitable for solar radiation absorption applications. Surprisingly stable, the inverse structure, with ZnO inside SiC, was found to show a large deformation of the double bubble and a strong localisation of the photo-excited electron charge carriers, with the lowest band gap of ca. 2.15 eV of the composite materials considered. The nanoporous nature of these materials could indicate their suitability for thermoelectric applications.

Item Type: Article
Date Type: Publication
Status: Published
Schools: Cardiff Catalysis Institute (CCI)
Subjects: Q Science > QD Chemistry
Uncontrolled Keywords: density functional theory, double bubbles, gallium nitride, photocatalysis, silicon carbide, zinc oxide
Publisher: Wiley
ISSN: 1862-6300
Date of First Compliant Deposit: 8 May 2017
Date of Acceptance: 17 February 2017
Last Modified: 25 Oct 2022 19:16

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