Computational modeling and characterization of X-Bi (X = B, Al, Ga, In) compounds: Prospective optoelectronic materials for infrared/near infra applications

Abstract

III-V compounds containing heavy Bi anion are distinguished from remaining III-V family in terms of their narrower electronic energy gap and potential application for infrared/near infra devices. In the present work, modeling of X-Bi (X = B, Al, Ga and In) compounds and the investigations pertaining to their physical properties were carried out using density functional theory (DFT) based full-potential linearized augmented plane wave plus local orbital, FP-L(APW + lo) approach within various functional of the exchange correlation potentials. The calculated total energies of X-Bi in various geometries reveal that zinc blende phase is the stable ground state structure of BBi, AlBi and GaBi. However, InBi adapts PbO phase at ground state. It was also found that BBi exhibit an electronic structure with an indirect energy gap. However, AlBi, GaBi and InBi are semi-metallic with a narrower or zero band gap. The calculation of the optical properties show that among X-Bi compounds, BBi was found to exhibit higher absorption coefficient values, lower reflectivity and refractive index, enlightening their potential for infrared/near infra devices and other optoelectronic applications as well.