Bulletin of the American Physical Society
APS March Meeting 2018
Volume 63, Number 1
Monday–Friday, March 5–9, 2018; Los Angeles, California
Session C11: Organometal Halide Perovskites III
2:30 PM–5:30 PM,
Monday, March 5, 2018
LACC
Room: 303A
Sponsoring
Unit:
DMP
Chair: Yan Li, Univ of Utah
Abstract ID: BAPS.2018.MAR.C11.7
Abstract: C11.00007 : Inorganic Lattice Fluctuation Induces Charge Separation in Lead Iodide Perovskites: Theoretical Insights*
4:06 PM–4:18 PM
Presenter:
Hiroki Uratani
(Univ. of Tokyo)
Authors:
Hiroki Uratani
(Univ. of Tokyo)
Koichi Yamashita
(Univ. of Tokyo)
However, the mechanism of such efficient charge separation is still under debate. Especially, role of the molecular cation component of the perovskites is a controversial problem in this research field.
In this work, through first-principles molecular dynamics simulations, we demonstrated that the structural fluctuation of the inorganic (lead iodide) part of the perovskites enhances the charge separation.
Also, the mechanism of the structural fluctuation-induced charge separation is discussed; it is shown that the charge separation is caused by the electrostatic potential fluctuation coupled to the inorganic lattice dynamics, based on both simple tight-binding model-based analyses and first-principles calculations.
These results suggest that the molecular cations are unlikely to be essential for the excellent carrier properties in these materials.
*This work was supported by JST CREST (JPMJCR12C4), Japan.
To cite this abstract, use the following reference: http://meetings.aps.org/link/BAPS.2018.MAR.C11.7
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