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Electronic band structure and optical properties of boron arsenide

Buckeridge, J; Scanlon, DO; (2019) Electronic band structure and optical properties of boron arsenide. Physical Review Materials , 3 (5) , Article 051601(R). 10.1103/PhysRevMaterials.3.051601. Green open access

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Abstract

We compute the electronic band structure and optical properties of boron arsenide using the relativistic quasiparticle self-consistent G W approach, including electron-hole interactions through solution of the Bethe-Salpeter equation. We also calculate its electronic and optical properties using standard and hybrid density functional theory. We demonstrate that the inclusion of self-consistency and vertex corrections provides substantial improvement in the calculated band features, in particular, when comparing our results to previous calculations using the single-shot G W approach and various density functional theory (DFT) methods, from which a considerable scatter in the calculated indirect and direct band gaps has been observed. We find that BAs has an indirect gap of 1.674 eV and a direct gap of 3.990 eV, consistent with experiment and other comparable computational studies. Hybrid DFT reproduces the indirect gap well, but provides less accurate values for other band features, including spin-orbit splittings. Our computed Born effective charges and dielectric constants confirm the unusually covalent bonding characteristics of this III-V system.

Type: Article
Title: Electronic band structure and optical properties of boron arsenide
Open access status: An open access version is available from UCL Discovery
DOI: 10.1103/PhysRevMaterials.3.051601
Publisher version: https://doi.org/10.1103/PhysRevMaterials.3.051601
Language: English
Additional information: This version is the version of record. For information on re-use, please refer to the publisher’s terms and conditions.
UCL classification: UCL
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Chemistry
URI: https://discovery.ucl.ac.uk/id/eprint/10075536
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