A computational study of CuCrX

Transition metals doped semiconductors have been extensively used as a greener alternative to lead-based solar cell materials. In this work, we have investigated the structure, electronic, optical, and thermo-chemical properties of CuCrX2 (X = S, Se, Te) by using the Conceptual Density Functional Theory (CDFT) approach. Different suitable exchange correlations have been used for the process of geometry optimization of systems in the study. Applied exchange correlations namely B3LYP and WB97XD demonstrate that the energy gap shows a decline from the atom S to Se to Te. HOMO-LUMO obtained from level B3LYP/LANL2DZ is in accordance with the stated data. The attained band gap directs that studied materials could be beneficial for further utilization in optoelectronic and photovoltaic devices. A comparative study has been made based on the selected exchange correlations for the analysis of investigated materials, which has not been explored commonly. The study reveals that B3LYP/LANL2DZ could be a better choice for a combination set of level and basis set for studying these types of compounds. CDFT-based global reactivity descriptors are computed and analyzed. The obtained band gap range indicates the desirable nature of CuCrX2 for further exploration in the application of Intermediate Band Solar cells.