### A First-Principles Study on the Structural and Electronic Properties of Sn-Based Organic–Inorganic Halide PerovskitesA First-Principles Study on the Structural and Electronic Properties of Sn-Based Organic–Inorganic Halide Perovskites

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 Author Ma, Zi Qian ♦ Pan, Hui ♦ Wong, Pak Kin Source SpringerLink Content type Text Publisher Springer US File Format PDF Copyright Year ©2016 Language English
 Subject Keyword Sn-based organic–inorganic halide perovskites ♦ solar-energy harvesting ♦ electronic properties ♦ carrier effective mass ♦ first-principles calculation ♦ Optical and Electronic Materials ♦ Characterization and Evaluation of Materials ♦ Electronics and Microelectronics, Instrumentation ♦ Solid State Physics Abstract Organic–inorganic halide perovskites have attracted increasing interest on solar-energy harvesting because of their outstanding electronic properties. In this work, we systematically investigate the structural and electronic properties of Sn-based hybrid perovskites MASnX$_{3}$ and FASnX$_{3}$ (X = I, Br) based on density-functional-theory calculations. We find that their electronic properties strongly depend on the organic molecules, halide atoms, and structures. We show that there is a general rule to predict the band gap of the Sn-based hybrid perovskite: its band gap increases as the size of halide atom decreases as well as that of organic molecule increase. The band gap of high temperature phase (cubic structure) is smaller than that of low temperature phase (orthorhombic structure). The band gap of tetragonal structure (medium-temperature phase) may be larger or smaller than that of cubic phase, depending on the orientation of the molecule. Tunable band gap within a range of 0.73–1.53 eV can be achieved by choosing halide atom and organic molecule, and controlling structure. We further show that carrier effective mass also reduces as the size of halide atom increases and that of molecule decreases. By comparing with Pb-based hybrid perovskites, the Sn-based systems show enhanced visible-light absorption and carrier mobility due to narrowed band gap and reduced carrier effective mass. These Sn-based organic–inorganic halide perovskites may find applications in solar energy harvesting with improved performance. ISSN 03615235 Age Range 18 to 22 years ♦ above 22 year Educational Use Research Education Level UG and PG Learning Resource Type Article Publisher Date 2016-08-04 Publisher Place New York e-ISSN 1543186X Journal Journal of Electronic Materials Volume Number 45 Issue Number 11 Page Count 11 Starting Page 5956 Ending Page 5966