Add time:07/27/2019         Source:sciencedirect.com

While lead-based perovskite solar cells have advanced recently, the toxicity of lead brings its large-scale applications into question. Therefore, the discovery of lead-free light absorbers becomes of paramount importance. Tin has attracted intensive interest since it is another IVA element, which possesses the potential to replace lead. In this study, tin(II) iodides (SnI2) with two different crystal structures were theoretically investigated using the first-principles density functional theory method. Our computational results reveal that the tetragonal SnI2 with space group P42/mnm has the band gap of 1.69 eV, which is close the optimal bandgap energy of 1.4 eV for the single junction solar cells. The further analysis of electronic properties of this tetragonal SnI2 demonstrates that its valence band maximum includes dispersive s states of Sn, which is similar as that of Pb in the high-performance light absorbers. As such, the SnI2 material may have the superior charge carrier transport rate as evidenced by the considerably small effective masses of photo-induced electrons and holes. Our findings, therefore, suggest that the novel high-symmetry tetragonal SnI2 may be a promising candidate for photovoltaic applications.

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