Electronic Band Structures of the Highly Desirable III–V Semiconductors: TB-mBJ DFT Studies

Abstract

The correct band gaps of semiconductors are highly desirable for their effective use in optoelectronic and other photonic devices. However, the experimental and theoretical results of the exact band gaps are quite challenging and sometimes tricky. In this article, we explore the electronic band structures of the highly desirable optical materials, III–V semiconductors. The main reason of the ineffectiveness of the theoretical band gaps of these compounds is their mixed bonding character, where large proportions of electrons reside outside atomic spheres in the intestinal regions, which are challenging for proper theoretical treatment. In this article, the band gaps of the compounds are revisited and successfully reproduced by properly treating the density of electrons using the recently developed non-regular Tran and Blaha’s modified Becke–Johnson (nTB-mBJ) approach. This study additionally suggests that this theoretical scheme could also be useful for the band gap engineering of the III–V semiconductors. Furthermore, the optical properties of these compounds are also calculated and compared with the experimental results.