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Issue 30, 2018
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Transition metal inverse-hybrid perovskites

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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.

Graphical abstract: Transition metal inverse-hybrid perovskites

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Publication details

The article was received on 26 Mar 2018, accepted on 03 Jul 2018 and first published on 05 Jul 2018


Article type: Communication
DOI: 10.1039/C8TA02785D
Citation: J. Mater. Chem. A, 2018,6, 14560-14565
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    Transition metal inverse-hybrid perovskites

    J. Gebhardt and A. M. Rappe, J. Mater. Chem. A, 2018, 6, 14560
    DOI: 10.1039/C8TA02785D

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