A new perspective on lone pair dynamics in halide perovskites

Remsing, Richard C.; Klein, Michael L.

doi:10.1063/5.0001908

A new perspective on lone pair dynamics in halide perovskites

Journal Article · Thu May 14 00:00:00 EDT 2020 · APL Materials

DOI:https://doi.org/10.1063/5.0001908· OSTI ID:1767723

^[1]; Klein, Michael L. ^[2]

Rutgers Univ., Piscataway, NJ (United States); OSTI
Temple Univ., Philadelphia, PA (United States)

Halide perovskites form the foundation of an emerging class of materials for broad application in renewable and sustainable applications, including photocatalysis and solar energy harvesting. These materials exhibit beneficial photophysical properties, including bandgaps suitable for solar energy harvesting and efficient charge screening that underlies efficient charge carrier separation and resistance to defects. For organic–inorganic hybrid perovskites, these benefits are thought to arise, in part, from dipolar molecular cations that can reorient in response to charged particles and defects. In this work, we provide a similar perspective for inorganic metal halide perovskites, which do not contain molecular species with permanent dipoles. We discuss how lone pair electrons lead to dipolar ions that exhibit dynamics in analogy with traditional molecular plastic crystals and hybrid perovskites. We argue that further understanding these electronic plastic crystal motions with first principles simulations and synchrotron scattering can help create a basic understanding of photophysical properties of metal halide perovskites and inform the design of advanced functional materials.

View Accepted Manuscript (DOE)

Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Center for Complex Materials from First Principles (CCM); Temple Univ., Philadelphia, PA (United States)

Sponsoring Organization:: National Science Foundation (NSF); US Army Research Office (ARO); USDOE; USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0012575

OSTI ID:: 1767723

Alternate ID(s):: OSTI ID: 1618590

Journal Information:: APL Materials, Journal Name: APL Materials Journal Issue: 5 Vol. 8; ISSN 2166-532X

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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