Journal
INORGANIC CHEMISTRY
Volume 55, Issue 9, Pages 4132-4140Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.inorgchem.5b02729
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Funding
- Russian Ministry of Education and Science [14.613.21.0053]
- National Science Foundation [CHE-1337594]
- Civil Research and Development Foundation (CRDF Global) [FSAX-14-60560-0]
- Direct For Mathematical & Physical Scien
- Division Of Chemistry [1152441, 1337594] Funding Source: National Science Foundation
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Four iodobismuthates, LiBiI4.5H(2)O (1), MgBi2I8.8H(2)O (2), MnBi2I8.8H(2)O (3), and KBiI4.H2O (4), were prepared by a facile solution route and revealed thermal stability in air up to 120 degrees C. Crystal structures of compounds 1-4 were solved by a single crystal X-ray diffraction method. 1: space group C-2/c, a = 12.535(2), b = 16.0294(18), c = 7.6214(9) angstrom, beta = 107.189(11)degrees, Z = 4, R = 0.029. 2: space group P2(1)/c, a = 7.559(2), b = 13.1225(15), c = 13.927(4) angstrom, beta = 97.14(3)degrees, Z = 2, R = 0.031. 3: space group P2(1)/c, a = 7.606(3), b = 13.137(3), c = 14.026(5) angstrom, beta = 97.14(3)degrees, Z = 2, R = 0.056. 4: space group P2(1)/n, a = 7.9050(16), b = 7.7718(16), c = 18.233(4) angstrom, beta = 97.45(3)degrees, Z = 4, R = 0.043. All solid state structures feature one-dimensional (BiI4)(-) anionic chains built of [BiI6] octahedra that share two opposite edges in such a fashion that two iodine atoms in cis-positions remain terminal. The calculated electronic structures and observed optical properties confirmed that compounds 1-4 are semiconductors with direct band gaps of 1.70-1.76 eV, which correspond to their intense red color. It was shown that the cations do not affect the optical properties, and the optical absorption is primarily associated with the charge transfer from the I 5p orbitals at the top of the valence band to the Bi 6p orbitals at the bottom of the conduction band. Based on their properties and facile synthesis, the title compounds are proposed as promising light-harvesting materials for all-solid solar cells.
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