First-Principle Computed Structural and Thermodynamic Properties of Cu2ZnSn(SxSe1−x)4 Pentanary Solid Solution

Temperature and Pressure-Induced Phase Transitions in Cu2ZnSnS4 and Cu2ZnGeS4: Thermodynamic Analysis and Structural Transformations

“…This congruence underscores the accuracy of our computational approach and its ability to reliably predict structural properties. The enthalpy of formation per atom (∆ f H) for our materials is determined by subtracting the total energy (Emin CZXS with X = Sn or Ge) of the compound in its equilibrium crystal structure from the sum of energies associated with the constituent elements, considering stoichiometric ratios of Cu, Zn, Sn (or Ge), and S. Our computed (∆ f H) values, utilizing the GGAPBEsol approximation, are anticipated and showcased in Table 1, following the subsequent expressions [11]:…”