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

Matthew R. Farrow; John Buckeridge; Tomas Lazauskas; David Mora-Fonz; David O. Scanlon; C. Richard A. Catlow; Scott M. Woodley; Alexey A. Sokol

doi:10.1002/pssa.201600440

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

Matthew R. Farrow^*, John Buckeridge, Tomas Lazauskas, David Mora-Fonz, David O. Scanlon, C. Richard A. Catlow, Scott M. Woodley, Alexey A. Sokol

^*Corresponding author for this work

Chemistry

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

Abstract

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.

Original language	English
Article number	1600440
Journal	Physica Status Solidi (A) Applications and Materials Science
Volume	214
Issue number	4
DOIs	https://doi.org/10.1002/pssa.201600440
Publication status	Published - 1 Apr 2017

Bibliographical note

Funding Information:
We thank our colleagues Matthew B. Watkins, Stephen A. Shevlin, Arunabhiram Chutia and Dominic Chaopradith whose work provided impetus to the current development. The EPSRC is acknowledged for funding for: Matthew R. Farrow on grant number EP/K038419; Tomas Lazauskas and Scott M. Woodley on grant numbers EP/I03014X and EP/K038958; John Buckeridge on grant number EP/K016288. Computational resources were provided though the Materials Chemistry Consortium on grant number EP/L000202.

Publisher Copyright:
© 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim

Keywords

density functional theory
double bubbles
gallium nitride
photocatalysis
silicon carbide
zinc oxide

ASJC Scopus subject areas

Electronic, Optical and Magnetic Materials
Condensed Matter Physics
Surfaces and Interfaces
Surfaces, Coatings and Films
Electrical and Electronic Engineering
Materials Chemistry

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10.1002/pssa.201600440

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Farrow, M. R., Buckeridge, J., Lazauskas, T., Mora-Fonz, D., Scanlon, D. O., Catlow, C. R. A., Woodley, S. M., & Sokol, A. 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), Article 1600440. https://doi.org/10.1002/pssa.201600440

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

Abstract

Bibliographical note

Keywords

ASJC Scopus subject areas

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