Electronic structure and elastic properties of Cd$_{16}$Se$_{15}$Te solid state solution: first principles study

TL;DR

This study uses first-principles density functional theory to analyze the electronic structure and elastic properties of the Cd$_{16}$Se$_{15}$Te solid solution, providing insights into its mechanical and electronic characteristics.

Contribution

It presents the first detailed theoretical investigation of both electronic and elastic properties of Cd$_{16}$Se$_{15}$Te solid solution based on DFT calculations.

Findings

Calculated effective masses for electrons and holes.

Determined elastic moduli and related acoustic properties.

Estimated exciton binding energy and dielectric constants.

Abstract

The electronic band structure and elastic properties of the Cd${}_{16}$Se${}_{15}$Te solid state solution in the framework of the density functional theory calculations are investigated. The structure of the sample is constructed on the original binary compound CdSe, which crystallizes in the cubic phase. Based on the electronic band structure, the effective mass of electron, heavy hole, light hole, spin-orbit effective masses and reduced mass in G point are calculated. In addition, the exciton binding energy, refractive index and high-frequency dielectric constant are calculated. The Young modulus, shear modulus, bulk modulus and Poisson ratio are calculated theoretically. Based on the results of elastic coefficients, the value of acoustic velocity and Debye temperature is obtained.