Properties of Lead-Free Hybrid Organic-Inorganic Halide Perovskite CH3NH3BX3 Using Density Functional Theory

• Published in: Materials today : proceedings Vol. 4; no. 4; pp. 5154 - 5160
• Main Authors: Suhaili, N., Taib, M.F.M., Yaakob, M.K., Hassan, O.H., Yahya, M.Z.A.
• Format: Journal Article
• Language: English
• Published: Elsevier Ltd 2017
• Subjects: Density Functional Theory; Electronic Properties; Lead-Free; Optical Properties; Electronic Properties; Lead-Free; Optical Properties; Density Functional Theory
• ISSN: 2214-7853; 2214-7853
• DOI: 10.1016/j.matpr.2017.05.021

First principles calculations on structural, electronic and optical properties of the orthorhombic phase (No. 62: Pnma space group) lead-free Sn(II) hybrid halide perovskite CH3NH3SnI3 were systematically carried out. Work on Pb(II)-based CH3NH3PbI3 hybrid halide perovskite of the same space group is also included for comparative purposes. All calculations were performed using the local density approximation (LDA) and the generalized gradient approximation (GGA) schemes. The obtained lattice parameters and cell volumes are consistent with the available experimental data and other theoretical works. According to the electronic band structure, both of the semiconductor compounds have a direct band gap. A band gap of 0.935 eV yielded for CH3NH3SnI3 compound, which is smaller compared to CH3NH3PbI3 (1.721 eV). In addition, we found that the optical absorption spectrum of the hybrid halide perovskite is red shifted with the reduction of the electronic band gap.