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A theoretical study of hybrid lead iodide perovskite homologous semiconductors with 0D, 1D, 2D and 3D structure

Abstract

The electrical property, optical property and stability of hybrid lead iodide perovskite homologous semiconductors with 0D, 1D, 2D and 3D structures have been investigated based on their electronic structures calculated by density functional theory (DFT). The results indicated that the power conversion efficiencies (PCEs) estimated according to the absorption spectra for 1D perovskites homologous (1.9%~10.9%) and 2D perovskites homologous (4.4%~6.9%) are similar. However, the charge transport property of 1D perovskites homologous (only ~0% of that of the reference, CH3NH3PbI3) performs entirely different from that of 2D perovskites homologous (reached 43% of that of the reference) when a polycrystalline model has been introduced, although both of them are anisotropic materials. More charge transport paths of 2D perovskites homologous have been found in the polycrystalline state, compared with that of 1D perovskites homologous. Our findings have great realistic significance to understand the property of polycrystalline perovskite homologous.

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Publication details

The article was received on 09 May 2017, accepted on 10 Jul 2017 and first published on 11 Jul 2017


Article type: Paper
DOI: 10.1039/C7TA04008C
Citation: J. Mater. Chem. A, 2017, Accepted Manuscript
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    A theoretical study of hybrid lead iodide perovskite homologous semiconductors with 0D, 1D, 2D and 3D structure

    J. Qian, Q. Guo, L. Liu, B. Xu and W. Tian, J. Mater. Chem. A, 2017, Accepted Manuscript , DOI: 10.1039/C7TA04008C

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