Journal
NANO LETTERS
Volume 18, Issue 12, Pages 8041-8046Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.nanolett.8b04276
Keywords
Halide perovskites; carrier dynamics; structural dynamics; electron-phonon coupling; carrier mobility; theoretical model
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Funding
- Office of Naval Research [N00014-17-1-2574]
- National Science Foundation [CHE-1839464, DMR-1719353]
- NSF Graduate Fellowship [DGE-11-44155]
- Alexander von Humboldt Foundation by the German Federal Ministry of Education and Research
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Here we develop a microscopic approach aimed at the description of a suite of physical effects related to carrier transport in, and the optical properties of, halide perovskites. Our theory is based on the description of the nuclear dynamics to all orders and goes beyond the common assumption of linear electron-phonon coupling in describing the carrier dynamics and band gap characteristics. When combined with first-principles calculations and applied to the prototypical MAPbI(3) system, our theory explains seemingly disparate experimental findings associated with both the charge-carrier mobility and optical absorption properties, including their temperature dependencies. Our findings demonstrate that orbital-overlap fluctuations in the lead halide structure plays a significant role in determining the optoelectronic features of halide perovskites.
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