The electronic band structure and optical properties of boron arsenide


We compute the electronic band structure and optical properties of boron arsenide using the relativistic quasiparticle self-consistent $GW$ approach, including electron-hole interactions through solution of the Bethe-Salpeter equation. We also calculate its electronic and optical properties using standard and hybrid density functional theory. We demonstrate that the inclusion of self-consistency and vertex corrections provides substantial improvement in the calculated band features, in particular when comparing our results to previous calculations using the single-shot $GW$ approach and various DFT methods, from which a considerable scatter in the calculated indirect and direct band gaps has been observed. We find that BAs has an indirect gap of 1.674 eV and a direct gap of 3.990 eV, consistent with experiment and other comparable computational studies. Hybrid DFT reproduces the indirect gap well, but provides less accurate values for other band features, including spin-orbit splittings. Our computed Born effective charges and dielectric constants confirm the unusually covalent bonding characteristics of this III-V system.

Physical Review Materials

The paper in which I got stuck in properly with the Questaal code for QS$GW$ calculations! Once you have it up and running, it’s an excellent code and the methods produce nice results that should be useful. BAs is of interest because it has been shown to be a very efficient thermal conductor, while being cheaper than diamond and more compatible with common semiconducting materials. It seems to be a tough system to produce good quality single crystals of though.

John Buckeridge
Lecturer in Energy Engineering and Materials Devices

Materials physicist working at the School of Engineering - Division of Electrical and Electronic Engineering, London South Bank University.