Advanced First-Principle Study of AgGaTe₂ and AgInTe₂ Chalcopyrite Semiconductors: Structural, Electronic, and Optical Properties via FPLAPW within WIEN2K
Abstract
In this paper, we present a detailed theoretical exploration of the ternary chalcopyrite semiconductors AgGaTe₂ and AgInTe₂ using first-principles calculations grounded in Density Functional Theory (DFT). The simulations are carried out within the Full-Potential Linearized Augmented Plane Wave (FPLAPW) formalism as implemented in the WIEN2k computational package. Structural properties are optimized using the WC-GGA exchange–correlation functional, whereas the electronic and optical responses are refined through the modified Becke–Johnson (mBJ) potential, known for its improved bandgap estimation accuracy. The study involves a thorough evaluation of the electronic band structures and various optical parameters, including the complex dielectric function, absorption coefficient, refractive index, energy-loss function, and reflectivity. The findings reveal that both materials possess direct bandgaps that lie within the optimal range for solar cell absorption. Additionally, these compounds show strong light absorption in the visible and near-infrared regions, high refractive indices, and marked interband transitions. Such features highlight their suitability for photovoltaic technologies, especially in thin-film configurations where enhanced light capture and carrier generation are critical. Moreover, the observed optical and electronic properties also suggest possible utilization in infrared detection and nonlinear optoelectronic systems. Overall, the results contribute valuable theoretical insight into the optoelectronic characteristics of silver-based telluride chalcopyrites, reinforcing their potential as environmentally friendly and efficient materials for future solar energy solutions.
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