# Finite temperature optoelectronic properties of BAs from first principles

## TL;DR

This study investigates how temperature affects the optoelectronic properties of boron arsenide (BAs), emphasizing the importance of electron-phonon interactions and predicting temperature-induced shifts in optical absorption features.

## Contribution

It provides a comprehensive first-principles analysis of finite temperature effects on BAs, highlighting the critical role of electron-phonon coupling and accurate inclusion of exchange and spin-orbit effects.

## Key findings

- Optical absorption onset red-shifts with temperature.
- Absorption peaks become smoother at higher temperatures.
- Phonon-assisted absorption has a coefficient of 10^{-3} to 10^{-4} cm^{-1}.

## 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.