Engineering of highly mismatched alloy with semiconductor and semi-metallic substituent's for photovoltaic applications.

Highly mismatched alloys (HMAs) are getting a substantial interest of researchers because of holding competence of rapid change in physical properties with minor compositional change and consequently showing their potential for solar energy and photovoltaic applications. In the present density functional theory based work, we design HMAs from the extremely dissimilar GaP (semiconductor) and GaBi (semi-metal). The alloying of the two compounds with unmatched electronic characteristics has triggered a rapid reduction in the energy gap of GaPBi. The energy gap is reduced by 39.3 meV for every 1% increase in Bi composition. The semiconductor behavior of GaPBi based HMAs is found to be transformed to semi-metallic for replacing 64.6% of P atoms by Bi. Unlike the conventional alloys, the variation in the electronic energy gap of GaP 1-x Bi x shows deviation from the Vegard's formalism. Where the optical properties are strongly influenced with the narrowing energy gap of GaPBi. For the Bi-rich GaPBi, the notable red shift is observed in optical dielectric function and absorption spectra. Moreover, the larger atomic size of Bi has enhanced the lattice parameters of Bi-rich GaPBi. The GaPBi based HMAs with tunable energy gap in the span of 2.51 eV–0 eV and the interesting optical properties highlight them prospective materials for optoelectronic applications. [ABSTRACT FROM AUTHOR]