ПросмотрMathematics по теме "ab initio calculation"
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Ab Initio Modeling of CuGa1−xInxS2, CuGaS2(1−x)Se2x and Ag1−xCuxGaS2 Chalcopyrite Solid Solutions for Photovoltaic Applications
(Energies, 2023)Chalcopyrites are ternary semiconductor compounds with successful applications in photovoltaics. Certain chalcopyrites are well researched, yet others remain understudied despite showing promise. In this study, we use ab initio methods to study CuGaS2 , AgGaS2 , and CuGaSe2 chalcopyrites with a focus on their less studied solid solutions. We use density functional theory (DFT) ...2024-12-13