The electronic structure of organic-inorganic hybrid perovskite solar cell: A first-principles analysis

摘要

Using first-principles calculations, we investigate the geometric and electronic structures of organic-inorganic hybrid perovskite, MAPbX(3) (MA = CH3NH3+, X = Cl, Br, I), the key materials for the highest efficiency solid-state solar cells. The different halide elements in perovskite compound control the electronic characteristics of the materials, such as their orbitals, density of states and spatial distribution of the charges. We identify the orbitals consisting of the conduction and valence bands. Furthermore, we show that MAPbI(3) can produce and transfer more electrons than other hybrid perovskite solar cells do. (C) 2015 Elsevier B.V. All rights reserved.