A Strategy to Achieve High-Efficiency Organolead Trihalide Perovskite Solar Cells

Recent theoretical and experimental reports have shown that organometal lead halide perovskite solar cells have attracted attention as a low-cost photovoltaic technology offering high power conversion efficiency. However, the photovoltaic efficiency of these materials is still limited by poor chemical and structural stability in the case of methylammonium lead triiodide and by large bandgap in the case of methylammonium lead tribromide or trichloride. To obtain high-performance devices, we have investigated the computationally optimal efficiency for these materials using the detailed-balance method and present optimal intermediate-band perovskite solar cells with high open-circuit voltage. We model different halide perovskites using density function theory calculations and study their bandgap and absorption coefficient. Based on calculation results, surprisingly Hg doping in different halide perovskites introduces a narrow partially filled intermediate band in the forbidden bandgap. We investigate electrical and optical properties of MAPb0.97Hg0.03I3, MAPb0.96Hg0.04Br3, and MAPb0.96Hg0.04Cl3 and calculate the high absorption efficiency of the different perovskite structures to create thin films suitable for photovoltaic devices.