Finite temperature optoelectronic properties of BAs from first principles

作者：Ivona Bravić, Bartomeu Monserrat · 发表于：Physical Review Materials · 年份：2019 · DOI：10.1103/physrevmaterials.3.065402 · 被引用次数：20 · 研究领域：Thermal properties of materials、Boron and Carbon Nanomaterials Research、Graphene research and applications

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 ${10}^{\ensuremath{-}3}$--${10}^{\ensuremath{-}4}\phantom{\rule{0.28em}{0ex}}{\mathrm{cm}}^{\ensuremath{-}1}$. 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.