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Title: Bandgap calculations and trends of organometal halide perovskites

Energy production from the Sun requires a stable efficient light absorber. Promising candidates in this respect are organometal perovskites (ABX{sub 3}), which have been intensely investigated during the last years. Here, we have performed electronic structure calculations of 240 perovskites composed of Cs, CH{sub 3}NH{sub 3}, and HC(NH{sub 2}){sub 2} as A-cation, Sn and Pb as B-ion, and a combination of Cl, Br, and I as anions. The calculated gaps span over a region from 0.5 to 5.0 eV. In addition, the trends over bandgaps have been investigated: the bandgap increases with an increase of the electronegativities of the constituent species, while it reduces with an increase of the lattice constants of the system.
Authors:
; ;  [1] ;  [1] ;  [2]
  1. Center for Atomic-scale Materials Design (CAMD), Department of Physics, Technical University of Denmark, DK 2800 Kgs. Lyngby (Denmark)
  2. (Denmark)
Publication Date:
OSTI Identifier:
22303555
Resource Type:
Journal Article
Resource Relation:
Journal Name: APL Materials; Journal Volume: 2; Journal Issue: 8; Other Information: (c) 2014 Author(s); Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; ANIONS; BORON IONS; CATIONS; ELECTRONEGATIVITY; ELECTRONIC STRUCTURE; HALIDES; LATTICE PARAMETERS; PEROVSKITES