First-principles calculations to investigate impact of Ga and In dopants on the electronic and optical features of boron phosphide

In this work, we have investigated the structural, electronic, and optical characteristics of boron phosphide (BP) as well as Ga and In doped BP. The study employs two different density functional approximations namely, Perdew Burke Ernzerhof generalized gradient approximation (PBE-GGA) and Tran-Blaha modified Becke Johnson (TB-mBJ) approximations. The present investigation revealed that on doping, band gap of BP changes abruptly and decreases with increasing concentration of Ga and In dopants. The analysis of energy bands and density of states provides insights into the electronic structure of pure and doped boron phosphide (BP). Moreover, we have evaluated the dielectric constants, absorption coefficient, conductivity, refractive index, reflection spectra, absorbance, and transmittance spectra of pure and doped BP. Considering the close agreement between the estimated properties namely, energy gaps and optical variables with the available data, these compounds are recommended as promising candidates for optoelectronic devices. Their favourable electronic and optical characteristics make them potentially suitable for various applications in optoelectronics.