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Synthesis, Crystal, and Electronic Structure of (HpipeH2)2[Sb2I10](I2), with I2 Molecules Linking Sb2X10 Dimers into a Polymeric Anion: A Strategy for Optimizing a Hybrid Compound's Band Gap.

ABSTRACT: 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 (HpipeH2)2[Sb2I10](I2) 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 I2 molecules link Sb2I10 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.

SUBMITTER: Bykov AV 

PROVIDER: S-EPMC9916808 | biostudies-literature | 2023 Jan

REPOSITORIES: biostudies-literature

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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.

Bykov Andrey V AV   Shestimerova Tatiana A TA   Bykov Mikhail A MA   Osminkina Liubov A LA   Kuznetsov Alexey N AN   Gontcharenko Victoria E VE   Shevelkov Andrei V AV  

International journal of molecular sciences 20230122 3

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  ...[more]

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