期刊
POLYHEDRON
卷 140, 期 -, 页码 67-73出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.poly.2017.11.030
关键词
Sulfonium cation; Perovskite; Luminescence; Ab initio calculations; Extended Huckel calculations
资金
- European Union's Horizon (Marie Curie Innovative Training Network) [MAES-TRO/764787]
- Science Achievement Scholarship of High Education Ministry of Egypt
- Hellenic Ministry of Foreign Affairs
- RESEARCH PROJECTS FOR EXCELLENCE IKY/SIEMENS Programme
We report on the novel series of (CH3)(3)SPbI3-xBrx and (CH3)(3)SPbI3-xClx (x = 0, 1, 2, 3) perovskite compounds, X-ray diffraction analysis shows that the solid solutions of (CH3)(3)SPbI3-xClx (x = 0, 1, 2, 3) and (CH3)(3)SPbI3-xClx (x = 0, 1, 2) crystallize in hexagonal symmetry (space group P6(3)mc, No. 186) with 1D columns of face-sharing [PbX6] octahedra. (CH3)(3)SPbCl3 crystallizes in orthorhombic symmetry (space group Pnma, No. 62) forming 3D network of vertex- and face-sharing [PbCl6] octahedra. Optical and vibrational properties were investigated using UV-vis reflectance, photoluminescence and Raman spectroscopy at room temperature. The compounds show high chemical stability in ambient air at temperatures up to 80 degrees C and under solar simulator, in contrast to the hygroscopic CH3NH3PbI3 or CH(NH2)(2)PbI3 that are commonly used in perovskite solar cells. First principles theoretical ab initio and efficient semiempirical extended Huck&calculations were performed to evaluate the energy band gap values, whose results are in good agreement with the experimentally determined values. (C) 2017 Elsevier Ltd. All rights reserved.
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