Structural and optoelectronic properties of PbSxSe1−x, PbSxTe1−x and PbSexTe1−x via first-principles calculations

Using first-principle technique of full-potential linearized augmented plane-wave method, we have studied the structural, electronic and optical properties of PbSxSe1−x, PbSxTe1−x and PbSexTe1−x ternary alloys. For exchange–correlation potential the generalized gradient approximation (GGA) has been used. Lattice constants, bulk moduli, charge densities, density of states and band structures of parent binary compounds and their ternary alloys in the rocksalt structure are presented. The results reveal that the incorporation of ‘S’ and ‘Se’ atoms in PbSe, and PbTe reduces the band gaps. The bonding nature is studied via electron charge density plots. Absorption coefficient, optical conductivity and reflectivity are also discussed to exploit the interaction of these materials to photons in varied frequencies.