Bulk moduli of PbSxSe1−x, PbSxTe1−x and PbSexTe1−x from a thermodynamical model compared to generalized gradient approximation approach

Abstract

Very recently, first-principle technique of full-potential linearized augmented plane-wave method, by using for exchange-correlation potential the generalized gradient approximation (GGA), was employed for the study of the lead chalcogenide semiconductors’ alloys PbSxSe1−x, PbSxTe1−x and PbSexTe1−x. These density functional calculations led to the determination of structural, electronic and optical properties, including the values of lattice constants and bulk moduli as a function of composition. Here, we investigate the latter properties, but by employing a thermodynamical model which has been suggested for the formation and migration of defects in solids including several recent applications in semiconductors. The following crucial difference emerges when comparing the present results with those deduced by density functional calculations: Among the alloys studied, GGA calculations identify that PbSxTe1−x exhibits the most evident non-linear variation of the bulk modulus versus the composition, while according to the thermodynamical model such an evident non-linear behavior – and maybe somewhat stronger – is also expected for PbSexTe1−x. A tentative origin of this diversity is discussed.