研究目的
Investigating the potential of lead-free mixed-anion perovskites for photovoltaic applications by screening 192 compounds for suitable bandgaps and stability.
研究成果
The study identified CsInOBr2 as a promising lead-free mixed-anion perovskite with a suitable bandgap for photovoltaic applications. The bandgap of mixed-anion perovskites increases with the electronegativity of anions, and the contribution of anions to the valence band maximum depends on their electron affinity and bond lengths.
研究不足
The study is computational and lacks experimental validation. The stability and synthesis feasibility of the proposed materials need further investigation.
1：Experimental Design and Method Selection:
First-principles calculations based on density functional theory (DFT) methods were performed using the Vienna Ab initio Simulation Package (VASP) with the generalized gradient approximation (GGA) and Perdew-Burke-Ernzerhof (PBE) exchange-correlation functional. The GLLB-SC model potential method was used to predict bandgaps.
2：Sample Selection and Data Sources:
192 lead-free mixed-anion perovskites with the formula ABX'X"2 were selected for study.
3：List of Experimental Equipment and Materials:
Computational simulations were conducted without physical materials or equipment.
4：Experimental Procedures and Operational Workflow:
Structural optimizations were performed, followed by bandgap calculations using the GLLB-SC method. Spin-orbit coupling (SOC) was also considered.
5：Data Analysis Methods:
The relationship between bandgaps and average anion electronegativity was analyzed. Density of states (DOS) and projected density of states (PDOS) were calculated to understand the roles of chalcogen and halogen elements.
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