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Interfacial Bonding and Electronic Structure between Copper Thiocyanate and Hybrid Organohalide Lead Perovskites for Photovoltaic Application

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journal contribution
posted on 06.09.2019, 14:44 by Bingcheng Luo, Yuan Yao, Enke Tian, Kun Shen, Hongzhou Song, Haifeng Song, Baiwen Li
Interface engineering of halide perovskite solar-cell device layers has been showing potential for the enhancement of efficiency and stability. The replacement of spiro-OMeTAD with cheap hole extraction layer CuSCN has emerged as one effective method for the long-term large-scale application. To clarify the interfacial mechanism between the halide perovskite layer and the CuSCN layer, first-principles calculations were performed. An interface-induced electrostatic potential increase and electron–hole excitation were observed at the interfaces. A Cu–I bond and a Pb–N bond were formed at the interface. The MAI interface exhibited a larger ionic displacement and a higher interface-induced potential than the PbI interface. Strong hybridization among Cu 4d, I 5p, N 2p, and Pb 6p orbitals at the interface was found to be the origin of the electron–hole excitation, interface reconstruction, electron charge redistribution, and stability enhancement.