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)/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. (paper)