DFT study of elastic and thermodynamic properties of solar material Cu2ZnSnS4

In this study, the mechanical characteristics of Cu2ZnSnS4 are investigated under varying pressures. The correlations between pressure and elastic constants Cij, bulk modulus B, shear modulus G, and Young's modulus E, are obtained. The thermal properties of Cu2ZnSnS4 were studied, including Debye temperature θ, heat capacity CV and CP, thermal expansion coefficient α, Grüneisen constant γ and entropy S at temperatures (0, 200, 400, 600, 800, 1000, 1200K) and pressures (0, 2, 4, 6, 8, 10 GPa), are also obtained and analyzed.