In:
International Journal of Molecular Sciences, MDPI AG, Vol. 24, No. 3 ( 2023-01-22), p. 2201-
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.
Type of Medium:
Online Resource
ISSN:
1422-0067
DOI:
10.3390/ijms24032201
Language:
English
Publisher:
MDPI AG
Publication Date:
2023
detail.hit.zdb_id:
2019364-6
SSG:
12