Band structure and optical properties of boron arsenide (BAs): effects of quasiparticle corrections, spin-orbit coupling, and phonon-assisted optical transitions*

The III-V semiconductor BAs is best known for its high thermal conductivity, which was computationally predicted and recently experimentally validated. However, due to a lack of high-quality samples, the electronic and optical properties have not been systematically explored. We use density functional and many body perturbation theory including quasiparticle and spin-orbit coupling corrections to systematically characterize the electronic and optical properties of BAs. Accurate calculations of band gap values, carrier effective masses, and dielectric functions yield insights into the fundamental properties of this new material. We further explore the effect of phonon-mediated transitions across the indirect band gap on the optical properties. We will discuss the implications of our findings on potential applications of BAs to semiconductor technologies.