Department of Chemistry, Lomonosov Moscow State University, 119991 Moscow, Russia.
Physics Department, Lomonosov Moscow State University, 119991 Moscow, Russia.
Int J Mol Sci. 2023 Jan 22;24(3):2201. doi: 10.3390/ijms24032201.
In searching for a tool for optimizing the band gap of a hybrid compound capable of serving as a light-harvesting material in lead-free photovoltaics, we synthesized a new polyiodoantimonate (HpipeH)SbI and analyzed its crystal and electronic structure by application of X-ray crystal structure analysis, Raman and diffuse reflectance spectroscopies, and quantum chemical calculations. It was demonstrated that I molecules link SbI edge-sharing octahedra into zig-zag chains, whereas the organic cations link inorganic anionic chains into a 3D structure featuring a complex pattern of covalent bonds and non-covalent interactions. Overall, these features provide the background for forming the electronic structure with a narrow band gap of 1.41 eV, therefore being a versatile tool for optimizing the band gap of a potential light-harvesting hybrid compound.
在寻找一种工具来优化作为无铅光伏中光捕获材料的混合化合物的能带隙时，我们合成了一种新的多碘锑酸盐（HpipeH）[SbI]（I），并通过应用 X 射线晶体结构分析、拉曼和漫反射光谱以及量子化学计算来分析其晶体和电子结构。结果表明，I 分子将 SbI 边共享八面体连接成锯齿链，而有机阳离子将无机阴离子链连接成具有复杂共价键和非共价相互作用模式的 3D 结构。总的来说，这些特征为形成具有 1.41eV 窄带隙的电子结构提供了背景，因此是优化潜在光捕获混合化合物能带隙的通用工具。
