Electronic Properties, Linear and Nonlinear Performance of KAgCh (Ch = S, Se) Compounds: A First-Principles Study

In the current study, peculiar nonlinear optical (NLO) properties of KAgCh (Ch = S, Se) and their structural, electronic, thermodynamic are computed utilizing FP-LAPW (full-potential linearized augmented plane wave) approach as embedded in Wein2K code. The Perdew–Burke–Ernzerh generalized gradient approximation (PBE-GGA) was considered for structural optimization. bandgaps found to be 2.57 2.39 eV KAgS KAgSe, respectively. Besides electronic properties, we also refractive indices n(?), surface energy loss function (SELF), susceptibilities. estimated indices, band gap, frequency dependence investigated compounds, along with NLO coefficients, good agreement earlier reports. These findings suggest that can recommended applications near-infrared spectrum.