Trapped-Hydrogen-Induced Energy Loss in Tin-Based Hybrid Perovskite Solar Cells

Tin halide perovskites present outstanding optoelectronic properties and great application potential, without the toxicity of lead. Here a systematic first-principles investigation reveals that a high-density defect complex, consisting of a tin vacancy plus a hydrogen molecule (${V}_{\mathrm{Sn}}$--H${}_{2}$), is a highly effective center for nonradiative recombination of electrons and holes in this semiconductor. That would explain the experimentally observed significant nonradiative loss in devices based on formamidinium tin triiodide. Therefore, the passivation of this defect complex is expected to improve the performance of tin-based perovskite solar cells and other optoelectronic devices.