Electronic structure and optical properties of SnO2/HC(NH2)2PbI3 interfaces from first-principles calculations

Interface engineering of the device layers of halide perovskite solar cells has shown the potential to improve efficiency and stability. In this paper, the interface mechanism between the halide perovskite layer FAPbI(3) and SnO2 was clarified by first-principles calculations. Results showed that the formation energies of the FAI interface and the PbI2 interface were -0.107eV and -0.087eV respectively. Compared with the PbI2 interface, the FAI interface has lower binding energy, which means that the FAI interface is more conducive to the formation. The analysis of structural deformation shows that the structure of the FAI interface is more stable. The density of states analysis shows that I-p, Pb-p, O-p, Sn-s, Sn-d are strongly hybridized. The analysis of the dielectric function shows that the FAI interface has better charge storage capacity and higher conductivity.

Automated summary

Interface engineering of halide perovskite solar cells' device layers has the potential to enhance efficiency and stability. Through first-principles calculations, it was discovered that the FAI interface is more favorable for formation and stability compared to the PbI2 interface. Additionally, the FAI interface exhibits better charge storage capability and higher conductivity.