Synthesis, Crystal, and Electronic Structure of (HpipeH<sub>2</sub>)<sub>2</sub>[Sb<sub>2</sub>I<sub>10</sub>](I<sub>2</sub>), with I<sub>2</sub> Molecules Linking Sb<sub>2</sub>X<sub>10</sub> Dimers into a Polymeric Anion: A Strategy for Optimizing a Hybrid Compound’s Band Gap
oleh: Andrey V. Bykov, Tatiana A. Shestimerova, Mikhail A. Bykov, Liubov A. Osminkina, Alexey N. Kuznetsov, Victoria E. Gontcharenko, Andrei V. Shevelkov
| Format: | Article |
|---|---|
| Diterbitkan: | MDPI AG 2023-01-01 |
Deskripsi
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<sub>2</sub>)<sub>2</sub>[Sb<sub>2</sub>I<sub>10</sub>](I<sub>2</sub>) 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<sub>2</sub> molecules link Sb<sub>2</sub>I<sub>10</sub> 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.