Improvement of the electronic, mechanical and optical properties of cubic As-doped BN alloy for energy harvesting applications

Abstract

The electronic structure, elastic and optical properties with wide energy band gap (Eg) in mixed crystal semiconductors containing As-doped BN are reported. Density functional calculations (DFT) were performed for comprehensive detection and understanding of structural, optoelectronic, and elastic properties for mixed semiconductors in the cubic phase. When applying Vegard’s law for As, BN, and mixed alloys based on BN1−xAsx, where x = 0, 0.25, 0.5, 0.75, and 1, we observed that the distortion of the lattice constants was slight to different condensations. Calculations of Eg values found that the values decreased with an increase in (x) condensation. The bulk modulus, and other elastic parameters were computed and confirmed that the alloys are mechanically stable. The calculations of dielectric Ɛ(ω), refractive index n(ω), higher absorption α(ω) peaks, and other coefficients confirm that BN1−xAsx alloys are favourable for practical photovoltaics. The results confirm that mixed semiconductors have great interest in next-generation optoelectronic devices. This work provides a route for optoelectronic applications.