Open Access

ARTICLE

Effects of pressure on structural, mechanical, and electronic properties of chalcopyrite compound CuAlS₂

J. Geng^*, J. Wu

Nanchang Institute of Technology, Nanchang 330044, China

* Corresponding Author:

Chalcogenide Letters 2023, 20(3), 215-225. https://doi.org/10.15251/CL.2023.203.215

Received 08 December 2022; Accepted 14 March 2023;

Abstract

First-principles method is performed to investigate the structural, electronic, elastic and mechanical characteristics of the tetragonal CuAlS₂ in the pressure range from 0 to 10 GPa. The results indicated that both the lattice constant and cell volume decrease with the increase of pressure, which are matched well with available previous values. The pressure has a more significant influence on the c direction than the a and b direction. The obtained elastic constants reveal the tetragonal CuAlS₂ is mechanically stable between 0 and 10 GPa. The bulk, shear, and Young’s modulus are evaluated by Voigt-Reuss-Hill approximation. All these elastic moduli exhibit a monotonic feature as a function of pressure. The Poisson’s ratio, Pugh’s criterion, and Cauchy pressure indicate that ternary chalcopyrite semiconductor CuAlS₂ is ductile against pressure. Meanwhile, the analysis of the electronic structures reveals that the states near the valence band top are derived from Cu 3d and S 3p orbitals, and the lowest conduction band is composed of Al 3p and S 3p orbitals. We expect that the findings predicted the physical properties of this compound will promote future experimental studies on CuAlS₂.

---

Keywords

---