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Perovskite solar cells have achieved a substantial breakthrough via advancedinterface engineerings. Reports have emphasized that combining the hybridperovskites with Lewis base and graphene improve the performance; theunderlying mechanisms are not yet fully understood. Here, using densityfunctional theory, we show that upon the formation of CH3NH3PbI3 interfaceswith three different Lewis base molecules and graphene, the binding strengthwith S-donors thiocarbamide and thioacetamide is higher than with O-donordimethyl sulfoxide, while the interface dipole and work function reduction tendto increase from S-donors to O-donor. Furthermore, we provide evidences of deeptrap states elimination in the S-donor perovskite interfaces through theanalysis of defect formation on CH3NH3PbI3(110) surface, and of stabilityenhancement by estimating activation barriers for iodine atom migrations. Thesetheoretical predictions are in line with the experimental observation ofperformance enhancement in the perovskites prepared using thiocarbamide.

Interface Engineering in Hybrid Iodide CH3NH3PbI3 Perovskite Using Lewis Base and Graphene towards High Performance Solar Cells