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Finite temperature optoelectronic properties of BAs from first principles

Published version
Peer-reviewed

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Authors

Bravić, I 
Monserrat, B 

Abstract

© 2019 American Physical Society. The high thermal conductivity of boron arsenide (BAs) makes it a promising material for optoelectronic applications in which thermal management is central. In this work, we study the finite temperature optoelectronic properties of BAs by considering both electron-phonon coupling and thermal expansion. The inclusion of electron-phonon coupling proves imperative to capture the temperature dependence of the optoelectronic properties of the material, while thermal expansion makes a negligible contribution due to the highly covalent bonding character of BAs. We predict that with increasing temperature the optical absorption onset is subject to a red-shift, the absorption peaks become smoother, and the phonon-assisted absorption at energies below those of the optical gap has a coefficient that lies in the range 10-3-10-4cm-1. We also show that good agreement with the measured indirect band gap of BAs is only obtained if exact exchange, electron-phonon coupling, and spin-orbit coupling effects are all included in the calculations.

Description

Keywords

51 Physical Sciences, 5104 Condensed Matter Physics

Journal Title

Physical Review Materials

Conference Name

Journal ISSN

2475-9953
2475-9953

Volume Title

3

Publisher

American Physical Society (APS)

Rights

All rights reserved
Sponsorship
Engineering and Physical Sciences Research Council (EP/P020259/1)