Structural stability, electronic band structure, and optoelectronic properties of quaternary chalcogenide CuZn₂MS₄ (M = In and Ga) compounds via first principles

Quaternary chalcogenide compositions have gained much attention because of their promising potential for various optoelectronic applications. The band structure, density of states, and optical properties of CuZn₂InS₄ and CuZn₂GaS₄ for kesterite and stannite structures are studied with the full-potential augmented plane wave method as implemented in the Wien2k code. The total energy in equilibrium is calculated for different possible crystal structures. The phase stability and transitions with p–d orbitals are also analyzed. Moreover, the absorption coefficient, dielectric function, and refractive index of these materials are explored within a broad range of energy. We compare the calculated band gap values with available experimental results.