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

The interface structure, bonding energy, electronic properties and optical absorption properties of SnO2(110)/MAPbI(3)(100) interface were explored using the first-principles calculations. The lattice mismatch between SnO2(110) and MAPbI(3)(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)/MAPbI(3)(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 MAPbI(3) and SnO2.