Electronic, elastic and optical properties of ZnAl₂Te₄ semiconductor under isotropic pressures via first-principles calculations

Abstract

Local density approximation has been used to investigate the structural, electronic, elastic and optical properties of ZnAl₂Te₄ defect chalcopyrite semiconductor at various pressures. The calculated ground-state material was used to reveal the insights of the electronic properties using electronic band structure and density of states. At zero pressure, the semiconductor has an indirect bandgap of 1.55 eV. For the first time, the elastic constants ($C_{ij}$), elastic moduli $\left( {B,G,E} \right)$, Pugh ratio ($B/G),$ Poisson’s ratio ($\sigma$) and Zener anisotropy factor (A) for ZnAl₂Te₄ were calculated at 0, 10, 15, 20 and 25 GPa. Finally, optical properties like real and imaginary parts of the dielectric function, $\varepsilon_{1} \left( \omega \right)$ and $\varepsilon_{2} \left( \omega \right)$, refractive index $n\left( \omega \right)$, extinction coefficient $k\left( \omega \right)$, absorption coefficient $\alpha \left( \omega \right)$, reflectivity $R\left( \omega \right)$ and energy loss function $L\left( \omega \right)$ were also calculated and analyzed. The computed parameters are compared with the earlier reports and a good agreement has been obtained between them.