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

Journal article


Farrow, M.R., Buckeridge, J., Lazauskas, T., Mora-Fonz, D., Scanlon, D.O., Catlow, C.R.A., Woodley, S.M. and Sokol, A.A. (2017). Heterostructures of GaN with SiC and ZnO enhance carrier stability and separation in framework semiconductors. Physica Status Solidi A. 214, p. 1600440. https://doi.org/10.1002/pssa.201600440
AuthorsFarrow, M.R., Buckeridge, J., Lazauskas, T., Mora-Fonz, D., Scanlon, D.O., Catlow, C.R.A., Woodley, S.M. and Sokol, A.A.
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.

"This is the peer reviewed version of the following article: Heterostructures of GaN with SiC and ZnO enhance carrier stability and separation in framework semiconductors, which has been published in final form at https://doi.org/10.1002/pssa.201600440. This article may be used for non-commercial purposes in accordance with Wiley Terms and Conditions for Use of Self-Archived Versions."

Year2017
JournalPhysica Status Solidi A
Journal citation214, p. 1600440
PublisherWiley
Digital Object Identifier (DOI)https://doi.org/10.1002/pssa.201600440
Web address (URL)https://onlinelibrary.wiley.com/doi/abs/10.1002/pssa.201600440
Publication dates
Print09 Mar 2017
Publication process dates
Deposited22 Oct 2019
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Open
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