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  Transition metal inverse-hybrid perovskites

Gebhardt, J., & Rappe, A. M. (2018). Transition metal inverse-hybrid perovskites. Journal of Materials Chemistry A, 6(30), 14560-14565. doi:10.1039/c8ta02785d.

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Item Permalink: http://hdl.handle.net/21.11116/0000-0002-123E-5 Version Permalink: http://hdl.handle.net/21.11116/0000-0002-123F-4
Genre: Journal Article

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https://dx.doi.org/10.1039/c8ta02785d (Publisher version)
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 Creators:
Gebhardt, J.1, 2, Author              
Rappe, A. M.1, Author
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1Department of Chemistry, University of Pennsylvania, Philadelphia, ou_persistent22              
2Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_2266715              

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 Abstract: Inverse-hybrid perovskites are related to the photovoltaically promising hybrid perovskites by inverting ion positions. While research of this young materials class focused on main-group elements, here we present an investigation of transition metals (TMs) as mono- or divalent anions in methyl ammonium (MA)3BA compounds. We find that TMs are best employed on the A-site. First, this allows for favorable tolerance factors in (MA)3FA compounds and second, most B-site TMs form covalent bonds with neighboring hydrogen atoms or A-site ions, leading to non-perovskite structures. Among the fluoride compounds, group X TMs Ni and Pd yield band gaps of 1.11 eV to 1.35 eV, respectively, low effective masses, and are predicted to have favorable defect tolerance. Thus, they are perfect candidates for photovoltaic applications and are potential lead-free alternatives to MAPbI3.

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Language(s): eng - English
 Dates: 2018-03-262018-07-032018-08-142018-08-14
 Publication Status: Published in print
 Pages: 6
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 Rev. Method: Peer
 Identifiers: DOI: 10.1039/c8ta02785d
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Project name : This work was supported by the U.S. O ffi ce of Naval Research, under Grant N00014-17-1-2574. J. G. thanks the German Research Foundation for support from Research Fellowships GE 2827/1-1 and GE 2827/2-1. Computational support is provided by the HPCMO of the U.S. DOD.
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Title: Journal of Materials Chemistry A
  Abbreviation : J. Mater. Chem. A
Source Genre: Journal
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Publ. Info: Cambridge, UK : Royal Society of Chemistry
Pages: 6 Volume / Issue: 6 (30) Sequence Number: - Start / End Page: 14560 - 14565 Identifier: ISSN: 2050-7488
CoNE: https://pure.mpg.de/cone/journals/resource/2050-7488