The impact of phosphorus content on the structural, elastic, electronic and dynamic properties of MPxAs1-x(M = al, Ga, In) alloys: Application in solar cells

Abstract

The symmetric and anti-symmetric form factors of the parents binary compounds were calculated in order to predict the electronic band structures of ternary alloys studied. The convergence of binary compounds is obtained for Ecut = 20 Hartree and 20 k-points. Elastic constants of ternary alloys studied for some values of phosphorus content are reported for the first time. AlPxAs1-x shows an indirect band gap (Г-X), while GaPxAs1-x and InPxAs1-x have a direct band gap (Г- Г). The band gap of AlPxAs1-x and GaPxAs1-x in the range 1.42 eV–3.54 eV makes these materials useable as semiconductors lasers operating in the ultraviolet spectral region. The lattice constant and band gap show a great parallelism with the available experimental values.