High-throughput Screening Of Chalcogenide Perovskite Photovoltaic Materials

The organic-inorganic hybrid halide perovskite(CH3NH3PbI3)has great properties in photoelectricity,and has great potentialities for photovoltaic applications.However,the problem of stability seriously limits its industrialization,our work has been implemented to try to deal with these problems.Firstly,based on the chalcogenide perovskites,we tried to find new perovskites which are more stable than the CH3NH3Pbl3 and keep great properties via the high throughput screening.Besides,we did the research on improving CH3NH3PbI3' s stability by doping without changing the main component.The ideal absorbers in solar cell need the following properties:good phase stability,good thermodynamic and dynamic stability,suitable bandgap,excellent carrier mobility and strong light absorption.Via high throughput calculations,168 kinds of ABX3(A?Mg,Ca,Sr,Ba,Zn,Cd,Sn,Pb;B?Ti,Zr,Hf,Si,Ge,Sn,Pb;X=O,S,Se)chalcogenides were systematically studied.In our study,we considered four different crystal structures[Symmetry:Pm 3 m,Pnma,P63/mmc,Pnma(needle-like)],with 672 systems,for potential applications as solar cell absorbers.Based on high throughput screening,five possible absorbers,including BaZrS3,BaZrSe3,SrZrSe3,BaHfSe3 and SrHfSe3 were picked out.Beside,we cooperated with the experimental group and studied the effects of Rb doping in the CH3NH3PbI3 by first-principles calculation.In the research,we studied the surface energy of different surfaces and different chemical environments by establishing surface models.After analyzing the calculated results,we found that the introduction of Rb ions in CH3NH3(Sn0.65Pb0.35)13 can promote the crystallization of material selection(110)surface and improve the crystallinity,which explains the discoveries of experiments.