The structural, mechanical, electronic, and thermodynamic properties of Cu-doped SnTe studied by first-principles calculations
Q. N. Gaoa, H. L. Zhanga, Z. H. Donga, Y. J. Liub, N. N. Zhoua, P. P. Zhanga, J. Wangc,*
Chalcogenide Letters, Vol.22, No.3, pp. 205-221, 2025, DOI:10.15251/CL.2025.223.205
Abstract The structural, mechanical, electronic, and thermodynamic properties of CuCxSnC1-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, CP, and
CCV) of the materials, together with the bulk modulus and thermal expansion coefficient
versus temperature have been More >