Md. Al Ijajul Islam, Md. Ferdous Rahman, Md. Monirul Islam, Mustafa K. A. Mohammed, Ahmad Irfan
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引用次数: 0
Abstract
Lead-free inorganic halide perovskites, specifically Ba3PX3 (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 Ba3PX3, revealing direct band gaps at the Γ-symmetry point, assessed with PBE and HSE functional. 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. Further, SCAPS-1D simulations on Ba3PF3, Ba3PCl3, Ba3PBr3, and Ba3PI3-based solar cells with SnS2 ETL layer revealed power conversion efficiencies of 23.15%, 16.13%, 21.63%, and 29.89%, respectively. Consequently, the Ba3PI3 compound shows significant show potential as an absorber in solar cells based on the SnS2 ETL layer in the near future.
期刊介绍：
Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions.
The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.
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