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

The structural, mechanical, electronic, and thermodynamic properties of CuxSn1-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 CV) of the materials, together with the bulk modulus and thermal expansion coefficient versus temperature have been evaluated.