期刊
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
卷 59, 期 43, 页码 19087-19094出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/anie.202005012
关键词
3D halide perovskite analogs; charge separation; lattice expansion; radical doping
资金
- Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering [DE-AC02-76SF00515]
- Japanese Society for the Promotion of Science
- NSF graduate fellowship [DGE-114747]
- Center for Molecular Analysis and Design
- National Science Foundation (NSF) [DGE-114747]
- Stanford's Diversifying Academia, Recruiting Excellence (DARE) Program
- NSF [ECCS-1542152]
- Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering (Theory FWP) [DE-AC02-05CH11231]
- Department of Energy, Office of Basic Energy Sciences [DE-AC02-05CH11231]
- Feodor-Lynen program of the Alexander-von-Humboldt foundation
- Research Network Solar Technologies go Hybrid (SolTech)
- Elite Network Bavaria
- German Research Foundation (DFG) [SFB840]
Replacing the Pb-X octahedral building unit of A(I)PbX(3)perovskites (X=halide) with a pair of edge-sharing Pb-X octahedra affords the expanded perovskite analogs: A(II)Pb(2)X(6). We report seven members of this new family of materials. In 3D hybrid perovskites, orbitals from the organic molecules do not participate in the band edges. In contrast, the more spacious inorganic sublattice of the expanded analogs accommodates larger pyrazinium-based cations with low-lying pi* orbitals that form the conduction band, substantially decreasing the band gap of the expanded lattice. The molecular nature of the conduction band allows us to electronically dope the materials by reducing the organic molecules. By synthesizing derivatives with A(II)=pyridinium and ammonium, we can isolate the contributions of the pyrazinium-based orbitals in the band gap transition of A(II)Pb(2)X(6). The organic-molecule-based conduction band and the inorganic-ion-based valence band provide an unusual electronic platform with localized states for electrons and more disperse bands for holes upon optical or thermal excitation.
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