Journal
ACS OMEGA
Volume 5, Issue 1, Pages 893-896Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acsomega.9b03838
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Funding
- National Natural Science Foundation of China [61703195]
- Department of Fujian Science and Technology
- Program for Innovative Research Team in Science and Technology in Fujian Province University [2018N2001]
- Education Research Fund for Young and Middle-aged Teachers in Fujian [JT180413]
- Open Project Program of Fujian Key Laboratory of Novel Functional Textile Fibers and Materials [FKLTFM1914]
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The effect of organic cation doping with aziridinium (Az(+)) on the material properties of CsPbI3 was investigated by applying first-principles calculations. The results showed that the phase stability is greatly improved by incorporating the organic cation Az(+) at the A site of CsPbI3. However, the band gap of CsPbI3 is further enlarged from 1.76 to 2.27 eV when 12.5% of Az doping is used. The optical absorption coefficient of Cs(0.875)Az(0.125)PbI(3) is also decreased in the visible light region. The reasons of the improved phase stability and the enlargement of band gap arising from the organic cation doping are revealed. Our calculated results can provide theoretical guidance for improving the phase stability of halide perovskites.
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