Bulk moduli of PbS$_{x}$Se$_{1-x}$, PbS$_{x}$Te$_{1-x}$ and PbSe$_{x}$Te$_{1-x}$ from a thermodynamical model compared to generalized gradient approximation approach

TL;DR

This study compares bulk moduli of lead chalcogenide alloys using a thermodynamical model and GGA calculations, revealing differences in predicted non-linear behaviors across compositions.

Contribution

It introduces a thermodynamical model to analyze bulk moduli of lead chalcogenide alloys, contrasting results with GGA-based first-principles calculations.

Findings

GGA predicts strong non-linearity in PbS$_{x}$Te$_{1-x}$.

Thermodynamical model suggests similar non-linearity in PbSe$_{x}$Te$_{1-x}$.

Differences highlight the importance of modeling approach in alloy properties.

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 PbS$_{x}$Se$_{1-x}$, PbS$_{x}$Te$_{1-x}$ and PbSe$_{x}$Te$_{1-x}$. 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 PbS$_{x}$Te$_{1-x}$ 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 PbSe$_{x}$Te$_{1-x}$. A tentative origin of this diversity is discussed.