Open Access

ARTICLE

The structural, mechanical, electronic, and thermodynamic properties of Cu-doped SnTe studied by first-principles calculations

Q. N. Gao^a, H. L. Zhang^a, Z. H. Dong^a, Y. J. Liu^b, N. N. Zhou^a, P. P. Zhang^a, J. Wang^c,*

a Department of Mathematics and Physics, Hebei Petroleum University of Technology, Chengde, Hebei, 067500, PR China
b Department of Admission and Employment, Hebei Petroleum University of Technology, Chengde, Hebei, 067500, PR China
c State Key Laboratory of Powder Metallurgy, Central South University, Changsha, Hunan 410083, PR China

* Corresponding Author:

Chalcogenide Letters 2025, 22(3), 205-221. https://doi.org/10.15251/CL.2025.223.205

Received 05 November 2024; Accepted 04 March 2025;

Abstract

The structural, mechanical, electronic, and thermodynamic properties of CuC_xSnC_1-xTe (x = 0, 0.03125, 0.0625, 0.125, and 0.25) are investigated through first-principles calculations. The studied structures are all cubic and own negative enthalpy of formation. The elastic constants and mechanical properties (B, G, E and ν) are predicted. The bandgap of SnTe evaluated by HSE06 is 0.25 eV, closing to the experimental data 0.19 eV. All studied Cu-doped compounds behave metallic. In addition, the thermodynamic properties (G, H, S, C_P, and CC_V) of the materials, together with the bulk modulus and thermal expansion coefficient versus temperature have been evaluated.

---

Keywords

---