Structural and electronic properties of InPBi alloys

Abstract

First-principle calculations have been performed to systematically investigate structural and electronic properties of InPBi alloys. The formation energy of seven different configurations is studied. The strength of covalent bonding largely depends on the strong s–p hybridization among In -5s, P -3p and Bi -6p states. The band gap of InPBi shrinks clearly with the increasing Bi concentration and the band edge shifts when spin-orbit coupling (SOC) is considered. The insertion of Bi atom leads to hybridization of In / P / Bi p states which contributes a lot around Fermi level. In addition, our results show that the biaxial strain is an effective method to tune the electronic properties of the system.