ArticleJournal of molecular modeling2026
First-principles investigation of Pd-based Kesterites for optoelectronic and photovoltaic applications.
Article in Journal of molecular modeling, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
contextIn this article, we report a first-principles study of the structural, electronic, optical, and photovoltaic properties of the earth-abundant quaternary Kesterites Cu
methodElectronic structure calculations were performed using density functional theory within the full-potential linearized augmented plane wave (FP-LAPW) method. The generalized gradient approximation (GGA) and Hubbard U correction (GGA + U), along with mBJ (mBJ + U), were employed to accurately account for exchange-correlation effects and electron localization. Structure optimization and electronic properties calculations were performed for both materials. Optical properties were then calculated based on the optimized structures. Device simulations of the (FTO/WS
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