Band Gap Characterization of Ternary BBi1-xNx Alloys: A First-Principles Study

Abstract

III-V based alloys and heterostructures have got much attention due to their great device applications as well as for the development of electronic, optic and optoelectronic devices. Because of this reason, the present study reports an investigation about the band gap properties of BBi1-xNx (0 <= x <= 1) ternary alloy in zinc-blende phase. The results of studied binary (BN and BBi) and ternary BBi1-xNx alloy structures are presented by means of density functional theory within the Wu-Cohen exchange correlation potential based on generalized gradient approximation. We have implemented geometric optimization before the volume optimization calculations for all studied alloys structure. The obtained equilibrium lattice constants of studied binary compounds are in coincidence with experimental works. The band gap character (direct/indirect or negative) of ternary BBi1-xNx alloys is also investigated.