Abstract
This article reports a theoretical study on the atomic structure and opto-electronic behavior of CH3NH3SnIxBr3−x, a mixed organic–inorganic tin halide perovskite. Simulation by Density Functional Theory (DFT) stipulated that the optoelectronic properties of particularly the band gap and state energy of CH3NH3SnIxBr3−x, are crucially influenced by the halide atomic composition (molar content (x) of I and Br atoms in perovskite structure). Alternating the halide ratios as x = 1, 2, and 3, tuned the bandgap energies at 1.35, 1.33, and 1.28 eV, respectively. The thermotical analysis and calculations ascertained that the static dielectric constant of CH3NH3SnIxBr3−x is large enough to slow down the electron-hole recombination rate. With the desired photo-absorptivity, such behavior makes this component a proper candidate for solar-driven devices, such as perovskite-based solar cells and photocatalytic designs.
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