Theoretical Analysis of CuTiS2 and CuTiSe2 Invoking Density Functional Theory-Based Descriptors

In this report, we have systematically investigated the physicochemical properties of semiconducting materials CuTiS2 and CuTiSe2 in terms of density functional theory-based descriptors. The study of CuTiS2 and CuTiSe2 materials are of importance due to its potential applications in solar cells, light-emitting diodes (LEDs), and nonlinear optical devices. Density functional theory (DFT) is one of the most successful techniques in computational material science and engineering to compute the stability, structure, and electronic, optical, and magnetic properties of materials. Geometry optimization is done with exchange-correlation functional local spin density approximation (LSDA) and basis set Lanl2DZ. The DFT-based descriptors namely, highest occupied molecular orbital (HOMO)-lowest unoccupied molecular orbital (LUMO), electronegativity, hardness, 62softness, electrophilicity index, and dipole moment are computed. A close agreement between experimental and computed bond lengths is observed from this analysis.