Bandgap calculations and trends of organometal halide perovskites

Thygesen, Kristian S.; Jacobsen, Karsten W.; García-Lastra, Juan María

doi:10.1063/1.4893495

Title: Bandgap calculations and trends of organometal halide perovskites

Journal Article · Fri Aug 01 00:00:00 EDT 2014 · APL Materials

DOI:https://doi.org/10.1063/1.4893495· OSTI ID:22303555

Thygesen, Kristian S.; Jacobsen, Karsten W. ^[1]; García-Lastra, Juan María ^[1]

Center for Atomic-scale Materials Design (CAMD), Department of Physics, Technical University of Denmark, DK 2800 Kgs. Lyngby (Denmark)

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.

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OSTI ID:: 22303555

Journal Information:: APL Materials, Vol. 2, Issue 8; Other Information: (c) 2014 Author(s); Country of input: International Atomic Energy Agency (IAEA); ISSN 2166-532X

Country of Publication:: United States

Language:: English

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