Dynamic symmetry breaking and spin splitting in metal halide perovskites
File(s)
Accepted version
Author(s)
Type
Journal Article
Abstract
Metal halide perovskites exhibit a materials physics that is distinct from traditional inorganic and organic semiconductors. While materials such as CH3NH3PbI3 are non-magnetic, the presence of heavy elements (Pb and I) in a non-centrosymmetric crystal environment result in a significant spin-splitting of the frontier electronic bands through the Rashba-Dresselhaus effect. We show, from a combination of \textit{ab initio} molecular dynamics, density-functional theory, and relativistic quasi-particle \textit{GW} theory, that the nature (magnitude and orientation) of the band splitting depends on the local asymmetry around the Pb and I sites in the perovskite structure. The potential fluctuations vary in time as a result of thermal disorder and a dynamic lone pair instability of the Pb(II) 6s$^{2}$6p$^{0}$ ion. We show that the same physics emerges both for the organic-inorganic CH3NH3PbI3 and the inorganic CsPbI3 compound. The results are relevant to the photophysics of these compounds and are expected to be general to other lead iodide containing perovskites.
Date Issued
2018-08-06
Date Acceptance
2018-08-01
Citation
PHYSICAL REVIEW B, 2018, 98 (8)
ISSN
2469-9950
Publisher
AMER PHYSICAL SOC
Journal / Book Title
PHYSICAL REVIEW B
Volume
98
Issue
8
Copyright Statement
© The Authors
Identifier
http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000440822300004&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=1ba7043ffcc86c417c072aa74d649202
Subjects
Science & Technology
Technology
Physical Sciences
Materials Science, Multidisciplinary
Physics, Applied
Physics, Condensed Matter
Materials Science
Physics
LEAD IODIDE PEROVSKITE
SOLAR-CELLS
RASHBA
METHYLAMMONIUM
SPINTRONICS
CRYSTALS
BANDGAP
ENERGY
Notes
6 pages, 4 figures. (Supplemental information: 10 pages, 11 figures)
Publication Status
Published
Date Publish Online
2018-08-06