Effect of Li+ Doping on Photoelectric Properties of Double Perovskite Cs2SnI6: First Principles Calculation and Experimental Investigation
Jin Zhang, Chen Yang, Yulong Liao, Shijie Li, Pengfei Yang, Yingxue Xi, Weiguo Liu, Dmitriy A. Golosov, Sergey. М. Zavadski, Sergei N. Melnikov
Abstract
Double perovskite Cs2SnI6 and its doping products (with SnI2, SnF2 or organic lithium salts added) have been utilized as p-type hole transport materials for perovskite and dye-sensitized solar cells in many pieces of research, where the mechanism for producing p-type Cs2SnI6 is rarely reported. In this paper, the mechanism of forming p-type Li+ doped Cs2SnI6 was revealed by first-principles simulation. The simulation results show that Li+ entered the Cs2SnI6 lattice by interstitial doping to form strong interaction between Li+ and I−, resulting in the splitting of the α spin-orbital of I–p at the top of the valence band, with the intermediate energy levels created and the absorption edge redshifted. The experimental results confirmed that Li+ doping neither changed the crystal phase of Cs2SnI6, nor introduced impurities. The Hall effect test results of Li+ doped Cs2SnI6 thin film samples showed that Li+ doping transformed Cs2SnI6 into a p-type semiconductor, and substantially promoted its carrier mobility (356.6 cm2/Vs), making it an ideal hole transport material.