Electronic, Excitonic, and Optical Properties of Zinc Blende Boron Arsenide Tuned by Hydrostatic Pressure

Abstract

Based on first-principles calculations combined with a maximally localized Wannier function tight-binding method and the Bethe–Salpeter equation formalism, we theoretically investigate the effects of hydrostatic pressure on the electronic, excitonic, and optical properties of zinc blende boron arsenide. Our findings show: (i) a pressure-induced semiconductor-to-metallic phase transition without causing any change in the structural crystallographic ordering, (ii) a decrease in excitonic binding energy with increasing pressure as a consequence of band gap engineering, and (iii) a small excitonic response in the indirect absorption regime due to the indirect band gap.