Effect of organic cation states on electronic properties of mixed organic-inorganic halide perovskite clusters

• Published in: Physical chemistry chemical physics : PCCP Vol. 21; no. 15; pp. 8161 - 8169
• Main Authors: Manzhos, Sergei, Pal, Amrita, Chen, Yingqian, Giorgi, Giacomo
• Format: Journal Article
• Language: English
• Published: England Royal Society of Chemistry 2019
• Subjects: Absorption spectra; Cations; Clusters; Conduction bands; Density functional theory; Electron states; Optical properties; Optoelectronic devices; Perovskites; Photoexcitation; Photovoltaic cells; Qualitative analysis; Solar cells; Time dependence

We study the effect of organic cation-centered states in mixed organic-inorganic halide perovskites on the bandstructure and optical properties. Clusters of methylammonium lead iodide (MAPbI 3 ) and bromide (MAPbBr 3 ) and of MAPbI 3 (MAPbBr 3 ) in which an organic cation was substituted with formam...