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  1. Density Functional Theory and its Applications in Photovoltaic Research

    Teaching Materials | 14 Oct 2024 | Contributor(s):: Said Laaroua

    This paper outlines the mathematical structure of DFT, including the Kohn-Sham formalism, and discusses its critical role in advancing photovoltaics. Applications in materials like perovskites and organic photovoltaics are explored in detail, showcasing how DFT enables band gap engineering and...

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