Role of organic cation in modern lead-based perovskites. (1st September 2019)

• Record Type: Journal Article
• Authors: Alwarappan, Ganesh; Alam, Md Raiyan; Hassan, Walid M.I.; Shibl, Mohamed F.; Alfalah, Sherin; Patil, Sunil; Nekovei, Reza; Verma, Amit
• Is Part Of: Solar energy. Volume 189(2019)
• Page Start: 86
• Page End: 93
• Publication Date: 2019-09-01
• Subjects: Perovskite -- TDDFT -- Absorption spectrum -- Frequency; Solar energy -- Periodicals; Solar engines -- Periodicals; 621.47
• DOI: 10.1016/j.solener.2019.07.028
• Languages: English
• ISSNs: 0038-092X

Abstract

Highlights: The optoelectronic and physical role of organic cation in perovskites is explored. Cubic phases of CH3 NH3 PbI3, CH3 NH3 PbCl3, CH3 NH3 PbICl2, and CH3 NH3 PbI2 Cl are investigated. The organic cation reduces the unit cell volume between 9% and 20% for different structures. The peak optical absorption also decreases between 40% and 60% for different structures. Abstract: Hybrid organic-inorganic metal perovskites (ABX3, A- organic cation, B-metal ion, X-halide ion) have shown significant potential as thin-film solar cells or Dye solar cells (DSC) materials. Using a time-dependent density functional theory (TDDFT) study, this work explores the role that the central organic cation plays in defining the optoelectronic and physical properties of metal perovskites. Cubic phases of CH3 NH3 PbI3, CH3 NH3 PbCl3, CH3 NH3 PbICl2, and CH3 NH3 PbI2 Cl perovskite structures are investigated using TDDFT with Gaussian 16. Electronic and optical properties, including transition energy, band gap, IR and absorption spectra and vibrational frequencies are examined. It is observed that the organic cation reduces the unit cell volume of the outer metal halide structure from approximately 9–20% for different perovskite materials. The peak optical absorption also correspondingly decreases by a significant margin, ranging from about 40–60%.