AI Article Synopsis
- Lead-free inorganic halide perovskites like BaPX (X = Cl, F, I, Br) are attracting interest for their excellent mechanical, optical, and electronic properties in green photovoltaics.
- Through first-principles calculations, the study revealed that BaPX has direct band gaps and strong ionic and covalent bonding, indicating promising electronic characteristics.
- Simulations showed that solar cells using BaPF, BaPCl, BaPBr, and BaPI can achieve power conversion efficiencies ranging from 16.13% to 29.89%, with BaPI demonstrating the highest potential for future solar cell applications.
Article Abstract
Lead-free inorganic halide perovskites, specifically BaPX (X = Cl, F, I, Br) have gained attention in green photovoltaics due to their remarkable mechanical, optical, structural, and electronic properties. Using first-principles calculations, we investigated the mechanical, electronic, and optical characteristics of BaPX, revealing direct band gaps at the -symmetry point, assessed with the PBE and HSE functionals. The charge distribution analysis shows strong ionic bonding between Ba and halides and covalent bonding between P and halides. The perovskites exhibit desirable optical properties, including high absorption in the visible-UV range, making them ideal for optoelectronic devices. Furthermore, SCAPS-1D simulations on BaPF, BaPCl, BaPBr, and BaPI-based solar cells with the SnS ETL layer revealed power conversion efficiencies of 23.15%, 16.13%, 21.63%, and 29.89%, respectively. Consequently, the BaPI compound shows significant potential as an absorber in solar cells based on the SnS ETL layer in the near future.
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| http://dx.doi.org/10.1039/d4cp04276j | DOI Listing |
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