Collective Behavior of Molecular Dipoles in CH3NH3PbI3

Using ab initio molecular dynamics, we report a detailed exploration of the thermal motion occurring in perovskite crystals of the formula CH3NH3PbI3. We exploit the data generated to obtain estimates of the rotational relaxation time of the cation CH3NH3 +. We examine the tetragonal and cubic phase...

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Bibliographic Details
Published in:Journal of physical chemistry. C 2015-08
Main Authors: Goehry, C, Nemnes, G. A, Manolescu, A
Format: Article
Language:English
Online Access:Get full text
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Summary:Using ab initio molecular dynamics, we report a detailed exploration of the thermal motion occurring in perovskite crystals of the formula CH3NH3PbI3. We exploit the data generated to obtain estimates of the rotational relaxation time of the cation CH3NH3 +. We examine the tetragonal and cubic phases, as both may be present under operational conditions. Influenced by each other, and by the tilting of PbI6 octahedra, cations undergo collective motion as their contribution to polarization does not vanish. We thereby qualitatively describe the modus operandi of formation of microscopic ferroelectric domains.
ISSN:1932-7447
1932-7455
DOI:10.1021/acs.jpcc.5b05823