Citation: LU Xiao-Qing, ZHAO Zi-Gang, LI Ke, WEI Shu-Xian, QU Yuan-Yuan, NIU Yong-Qiang, LIU Xue-Feng. First-Principles Investigation of the Structural and Photoelectronic Properties of CH₃NH₃Pb_xSn_1-xI₃ Mixed Perovskites[J]. Acta Physico-Chimica Sinica, ;2016, 32(6): 1439-1445. doi: 10.3866/PKU.WHXB201603154 shu

First-Principles Investigation of the Structural and Photoelectronic Properties of CH₃NH₃Pb_xSn_1-xI₃ Mixed Perovskites

College of Science, China University of Petroleum, Qingdao 266580, Shandong Province, P. R. China

Received Date: 6 January 2016
Revised Date: 14 March 2016

Fund Project: The project was supported by the National Natural Science Foundation of China (21303266) and Fundamental Research Funds for the Central Universities, China (15CX05050A, 14CX02214A).

Organic/inorganic perovskites have exhibited great potential as photoelectronic materials, achieving remarkable photoelectric conversion efficiency, currently over 20%. The structural, electronic, and optical properties of organic/inorganic hybrid CH₃NH₃Pb_xSn_1-xI₃ perovskites (x = 0-1) have been investigated by the first-principles theory. Our results indicate that the van der Waals (VDW) interaction plays a crucial role in the structure optimization. Accounting for VDW force correction, both the Pb/Sn―I bond lengths and volumes are decreased. By analyzing the density of states and the Bader charge of CH₃NH₃⁺ cations, we find that cations contribute only slightly to the band edge, but play the role of charge donors. There exists a combined covalent and ionic interaction between Pb/Sn and I ions. The valence band maximum (VBM) is mainly contributed by the I 5p orbitals with the overlapping of Pb 6s (Sn 5s) orbitals, while the conduction band minimum (CBM) is dominated by Pb 6p (Sn 5p) orbitals. In the visible light region, with increasing wavelength, the absorption intensity demonstrates a decreasing trend; as the Sn/Pb ratio increases, the absorption intensity shows an increasing trend. CH₃NH₃SnI₃ perovskites demonstrate great potential to absorb light in the visible region.
- Perovskite,
- Photoelectric property,
- Band structure,
- Density of states,
- Dielectric function,
- First-principles theory
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First-Principles Investigation of the Structural and Photoelectronic Properties of CH3NH3PbxSn1-xI3 Mixed Perovskites

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First-Principles Investigation of the Structural and Photoelectronic Properties of CH₃NH₃Pb_xSn_1-xI₃ Mixed Perovskites