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Article

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

by
Andrey V. Bykov
1,
Tatiana A. Shestimerova
1,
Mikhail A. Bykov
1,
Liubov A. Osminkina
2,
Alexey N. Kuznetsov
1,
Victoria E. Gontcharenko
3 and
Andrei V. Shevelkov
1,*
1
Department of Chemistry, Lomonosov Moscow State University, 119991 Moscow, Russia
2
Physics Department, Lomonosov Moscow State University, 119991 Moscow, Russia
3
P.N. Lebedev Physical Institute of the Russian Academy of Sciences, 119991 Moscow, Russia
*
Author to whom correspondence should be addressed.
Int. J. Mol. Sci. 2023, 24(3), 2201; https://doi.org/10.3390/ijms24032201
Submission received: 21 December 2022 / Revised: 15 January 2023 / Accepted: 19 January 2023 / Published: 22 January 2023
(This article belongs to the Special Issue State-of-the-Art Materials Science in Russia)
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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.
Keywords: hybrid organic–inorganic compounds; halometallates; crystal structure; supramolecular ensemble; antimony; polyiodides; electronic structure; band gap hybrid organic–inorganic compounds; halometallates; crystal structure; supramolecular ensemble; antimony; polyiodides; electronic structure; band gap

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MDPI and ACS Style

Bykov, A.V.; Shestimerova, T.A.; Bykov, M.A.; Osminkina, L.A.; Kuznetsov, A.N.; Gontcharenko, V.E.; Shevelkov, A.V. 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. Int. J. Mol. Sci. 2023, 24, 2201. https://doi.org/10.3390/ijms24032201

AMA Style

Bykov AV, Shestimerova TA, Bykov MA, Osminkina LA, Kuznetsov AN, Gontcharenko VE, Shevelkov AV. 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. International Journal of Molecular Sciences. 2023; 24(3):2201. https://doi.org/10.3390/ijms24032201

Chicago/Turabian Style

Bykov, Andrey V., Tatiana A. Shestimerova, Mikhail A. Bykov, Liubov A. Osminkina, Alexey N. Kuznetsov, Victoria E. Gontcharenko, and Andrei V. Shevelkov. 2023. "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" International Journal of Molecular Sciences 24, no. 3: 2201. https://doi.org/10.3390/ijms24032201

APA Style

Bykov, A. V., Shestimerova, T. A., Bykov, M. A., Osminkina, L. A., Kuznetsov, A. N., Gontcharenko, V. E., & Shevelkov, A. V. (2023). 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. International Journal of Molecular Sciences, 24(3), 2201. https://doi.org/10.3390/ijms24032201

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