Thermodynamic properties of In1−x B x P semiconducting alloys: A first-principles study.

Highlights: [•] Electronic structure and thermodynamic properties of In1−x B x P alloys have been studied [•] The lattice parameters of the In1−x B x P alloys decrease with B-concentration. [•] The bulk modulus of the In1−x B x P alloys increases with composition x. [•] Band gap shows a transition from ΓΓ to ΓΔ at x =0.611(0.566) for LDA(PBE) functional. [•] Results indicate that In1−x B x P alloys are only stable at unusual high temperatures. [Copyright &y& Elsevier]