First-principles study of aziridinium tin iodide perovskites for photovoltaics. Issue 3 (21st December 2020)

• Record Type: Journal Article
• Authors: Teng, Qiang; Shi, Tingting; Liao, Chengwei; Zhao, Yu-Jun
• Is Part Of: Journal of materials chemistry. Volume 9:Issue 3(2021)
• Page Start: 982
• Page End: 990
• Publication Date: 2020-12-21
• Subjects: Materials -- Periodicals; Chemistry, Analytic -- Periodicals; Optical materials -- Research -- Periodicals; Electronics -- Materials -- Research -- Periodicals; 543.0284
• DOI: 10.1039/d0tc03902k
• Languages: English
• ISSNs: 2050-7526

Abstract

Abstract : Perovskite (CH2 )2 NH2 SnI3 and alloy (CH2 )2 NH2 SnI2 Br with excellent photovoltaic properties are designed theoretically. Abstract : 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 NH2 SnI3, as well as alloys (CH2 )2 NH2 SnI3− x Br x, to avoid the toxicology of lead element. We find that the perovskite (CH2 )2 NH2 SnI3 has much better stability than CH3 NH3 PbI3 and possesses a band gap of 1.06 eV. Meanwhile, the alloy (CH2 )2 NH2 SnI2 Br has an ideal band gap of 1.31 eV for photovoltaics. The alloy (CH2 )2 NH2 SnI3− x Br x is proved to have higher optical absorption than CH3 NH3 PbI3 in general. We thus propose that the lead-free perovskite (CH2 )2 NH2 SnI3 and alloys (CH2 )2 NH2 SnI3− x Br x are probably excellent candidates for stable and high-performance photovoltaic absorber materials.