Computational Assessment of the Performance of Lead Halide Perovskite Solar Cells Using Inorganic Layers as Hole Transport Materials

Abstract

Hybrid perovskite solar cells emerged recently as cost effective alternative to conventional silicon devices. In this work, we analyze the potential of inorganic materials as hole transport materials in replacement of the expensive Spiro-OMETAD. Key cell factors like efficiency, fill factor, open circuit voltage, and short circuit current were calculated for devices including CuI, CuSCN, NiO, and Cu2O as hole transport materials. Both defect free materials and structures including defect levels have been studied. Defect free n TiO2/CH3NH3PbI3/p-Cu2O structure shows the highest efficiency of around 25%, whereas the efficiency is reduced to 22% in presence of a defect located at 0.45eV above the valance band of Cu2O. The high open circuit voltage (1.13 eV) for p-Cu2O based structure suggests a minimized energy loss due to the charge transfer across the hetero-junctions. The results point out the possibility to develop high efficiency, low cost, and stable perovskite solar cells using Cu2O as HTM.