Finite temperature optoelectronic properties of BAs from first principles

Abstract

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 $10^{-3}$ to $10^{-4}$ cm${}^{-1}$. 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.

arXiv comment9 pages, 5 figures

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• Optical properties of cubic boron arsenide
• Boron phosphide as a \emph{p}-type transparent conductor: optical absorption and transport through electron-phonon coupling
• Zero-point lattice expansion and band gap renormalization: Grüneisen approach versus free energy minimization
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• Effect of spin-orbit coupling on the zero-point renormalization of the electronic band gap in cubic materials: First-principles calculations and generalized Fröhlich model