Structural, electronic, mechanical, thermal and optical properties of B(P,As)1−xNx; (x = 0, 0.25, 0.5, 0.75, 1) alloys and hardness of B(P,As) under compression using DFT calculations

Abstract

First principles calculations are carried out in order to analyze the structural, electronic, mechanical, thermal and optical properties of BP and BAs compounds by ternary alloying with nitrogen namely B(P,As)1−xNx (x = 0.25, 0.5, 0.75) alloys at ambient condition. Thereby we report the mechanical and thermal properties of B(P,As)1−xNx (x = 0.25, 0.5, 0.75) alloys namely bulk modulus, shear modulus, Young’s modulus, hardness, ductile–brittle nature, elastic wave velocity, Debye temperature, melting point, etc.; optical properties of B(P)1−xNx (x = 0.25, 0.5, 0.75) and B(As)1−xNx (x = 0.25, 0.75) alloys namely the dielectric function of real and imaginary part, refractive index, extinction coefficient and reflectivity and the hardness profile of the parent compounds BP and BAs under compression. The charge density plot, density of states histograms and band structures are plotted and discussed for all the ternary alloys of the present study. The calculated results agree very well with the available literature. Analysis of the present study reveals that the ternary alloy combinations namely BP.25N.75 and BAs.25N.75 could be superhard materials; hardness of BP and BAs increases with compression.