AI Article Synopsis
- Perovskite solar cells made from hybrid organic-inorganic lead halide materials have gained popularity due to their high efficiency, but issues with toxic lead and material stability pose challenges for their use.
- Researchers used density functional theory to investigate ten lead-free perovskite materials that incorporate cesium, tin, and various halogens (Cl, Br, I).
- The study revealed that the types and amounts of halogen atoms affect the stability and properties of these materials, with specific lead-free combinations identified as suitable candidates for solar cell applications.
Article Abstract
Perovskite solar cells based on hybrid organic-inorganic lead halide materials have attracted immense interest in recent years due to their enhanced power conversion efficiency. However, the toxic lead element and unstable property of the material limit their applications. With first-principles calculations based on density functional theory, we studied a series of ten lead-free perovskite materials made of cesium, tin, and halogen elements, chlorine (Cl), bromine (Br), and iodine (I). We found that the relative concentrations of the halogen atoms determine the crystal structures and the relative stability of the halide perovskites. Chlorine tends to increase the structural stability, while iodine plays the role of reducing the band gaps of the mixed halide perovskites. Considering the stability and the requirement of suitable band gaps, we identify that, among the ten lead-free halide perovskites, CsSnClI, CsSnBrI, CsSnClBrI, CsSnClI, CsSnBrI, and CsSnIare the appropriate choices for solar cell applications.
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