A hypothesis on optoelectronic behavior of CH3NH3SnIxBr3−x perovskite: Density functional theory approach. (February 2022)

• Record Type: Journal Article
• Authors: Farhadi, Bita; Zabihi, Fatemeh; Lugoloobi, Ishaq; Liu, Aimin
• Is Part Of: Solar energy. Volume 233(2022)
• Page Start: 11
• Page End: 17
• Publication Date: 2022-02
• Subjects: Perovskite -- Bandgap -- Density functional theory -- Solar cell -- Opto-electronic behavior; Solar energy -- Periodicals; Solar engines -- Periodicals; 621.47
• DOI: 10.1016/j.solener.2022.01.022
• Languages: English
• ISSNs: 0038-092X

Abstract

Highlights: A geometric optimization is implemented to determine the stable position of the atoms in the CH3 NH3 SnIx Br3−x crystalline structure. The electronic behavior of perovskite is investigated, focusing on the band structure and total/partial density of states (PDOSs). Kramers–Kroning equations are used to calculate the optical properties of CH3 NH3 Snx I3−x perovskite. Abstract: This article reports a theoretical study on the atomic structure and opto-electronic behavior of CH3 NH3 SnIx Br3−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 CH3 NH3 SnIx Br3−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 CH3 NH3 SnIx Br3−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.