article · Crystals
Computational analysis using first-principles calculations provides detailed insight into the structural, electronic, thermodynamic, and optical characteristics of the chalcogenide compounds potassium silver sulphide and potassium silver selenide. Structural optimisation confirms stable configurations, with calculated energy bandgaps measuring 2.57 electronvolts for the sulphide compound and 2.39 electronvolts for the selenide variant. Evaluations of linear and nonlinear optical performance, including refractive indices, surface energy loss functions, and optical susceptibilities across varying frequencies, show close agreement with previous findings. The resulting optical responses and nonlinear coefficients demonstrate strong potential for using both materials in optical technologies, pointing specifically to their utility for nonlinear optical applications operating within the near-infrared spectral range.
Identifying materials with high optical performance is essential for advancing photonic and communication technologies. By computationally establishing the electronic structures and nonlinear optical responses of these potassium-silver chalcogenides, this work clarifies how light interacts with the materials, helping researchers select suitable candidates for developing specialized optical components designed to operate in near-infrared environments.
This work represents early-stage, theoretical research. It could eventually inform the design of near-infrared nonlinear optical devices by materials scientists and optical component developers. However, practical commercial use requires experimental synthesis, physical testing, and device integration, all of which remain to be demonstrated.
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In the current study, the peculiar nonlinear optical (NLO) properties of KAgCh (Ch = S, Se) and their structural, electronic, and thermodynamic properties are computed utilizing the FP-LAPW (full-potential linearized augmented plane wave) approach as embedded in Wein2K code. The Perdew–Burke–Ernzerh of generalized gradient approximation (PBE-GGA) was considered for the structural optimization. The computed bandgaps are found to be 2.57 and 2.39 eV for KAgS and KAgSe, respectively. Besides the structural and electronic properties, we also computed the refractive indices n(ω), surface energy loss function (SELF), and nonlinear optical susceptibilities. The estimated refractive indices, energy band gap, and their frequency dependence for the investigated KAgCh (Ch = S, Se) compounds, along with the NLO coefficients, are found to be in good agreement with the earlier reports. These current findings suggest that KAgCh (Ch = S, Se) can be recommended for nonlinear optical applications in the near-infrared spectrum.
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DOI: 10.3390/cryst13050726
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