First-principles study of aziridinium tin iodide perovskites for photovoltaics

作者：Teng, Qiang; Shi, Tingting; Liao, Chengwei^*; Zhao, Yu-Jun

来源：Journal of Materials Chemistry C, 2021, 9(3): 982-990.

DOI：10.1039/d0tc03902k

• TOTAL-ENERGY CALCULATIONS
• LEAD IODIDE
• HALIDE PEROVSKITE
• SOLAR-CELLS
• ORGANIC CATIONS
• STABILITY
• PHOTOLUMINESCENCE
• FILMS
• FORMAMIDINIUM
• DEGRADATION

Solar cells with organic-inorganic lead halide perovskites have attracted great attention in the last decade. Herein, we propose lead-free halide perovskite (CH2)(2)NH2SnI3, as well as alloys (CH2)(2)NH2SnI3-xBrx, to avoid the toxicology of lead element. We find that the perovskite (CH2)(2)NH2SnI3 has much better stability than CH3NH3PbI3 and possesses a band gap of 1.06 eV. Meanwhile, the alloy (CH2)(2)NH2SnI2Br has an ideal band gap of 1.31 eV for photovoltaics. The alloy (CH2)(2)NH2SnI3-xBrx is proved to have higher optical absorption than CH3NH3PbI3 in general. We thus propose that the lead-free perovskite (CH2)(2)NH2SnI3 and alloys (CH2)(2)NH2SnI3-xBrx are probably excellent candidates for stable and high-performance photovoltaic absorber materials.