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

DOI: 10.1002/pssa.201600440 DOI Help

Authors: Matthew R. Farrow (University College London) , John Buckeridge (University College London) , Tomas Lazauskas (University College London) , David Mora-fonz (University College London) , David O. Scanlon (University College London; Diamond Light Source) , C. Richard A. Catlow (University College London; The UK Catalysis Hub; Cardiff University) , Scott M. Woodley (University College London) , Alexey A. Sokol (University College London)
Co-authored by industrial partner: No

Type: Journal Paper
Journal: Physica Status Solidi (a) , VOL 238

State: Published (Approved)
Published: March 2017

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‚ÄČeV of the composite materials considered. The nanoporous nature of these materials could indicate their suitability for thermoelectric applications.

Journal Keywords: density functional theory; double bubbles; gallium nitride; photocatalysis; silicon carbide; zinc oxide

Subject Areas: Materials, Chemistry

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