Electronic and optical properties of SnO2 (110)/MAPbI3 (100) interface by first-principles calculations

Abstract

The interface structure, bonding energy, electronic properties and optical absorption properties of SnO2 (110)/MAPbI3 (100) interface were explored using the first-principles calculations. The lattice mismatch between SnO2 (110) and MAPbI3 (100) is 5.8%, and the interface structures were investigated in consideration of two different terminations with bonding energy about −0.79 J m−2 and −0.70 J m−2, respectively. Meanwhile, we found some interface states nearby the SnO2 (110)/MAPbI3 (100) interface. These interface states mainly come from 6s, 6p orbitals of Pb, 5p orbital of I and 2p orbital of O, which present on the first interface layers of MAPbI3 and SnO2.