First-Principles Analysis of CuMg2InS4: Insights into Optical, Piezoelectric, and Thermoelectric Properties.

This study presents a comprehensive investigation of the properties of the compound CuMg₂InS₄ chalcogenide using density functional theory (DFT) simulation. The full potential linearized augmented plane wave plus local orbitals method with generalized gradient approximation has been employed to optimize its stannite, kesterite, wurtzite-stannite (WS), and monoclinic phases. The calculations show that CuMg₂InS₄ is a direct band gap semiconductor, with a band gap of 1.64 eV in its structural ground phase, which is the WS phase. The study further analyzes the structural, mechanical, electronic, optical, and thermoelectric properties of this phase. By utilizing the modified Becke–Johnson potential (TB-mBJ), CuMg₂InS₄ is a thermoelectric material with low thermal conductivity and high power factor. Additionally, the DFT-D3 method shows that the material is dynamically stable and exhibits a piezoelectric behavior. These results provide crucial insights into the characteristics of CuMg₂InS₄, which have significant practical applications in various fields, such as energy conversion and electronic devices. [ABSTRACT FROM AUTHOR]