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Vibrational properties of the organic inorganic halide perovskite CH3NH3PbI3 from theory and experiment: factor group analysis, first-principles calculations, and low-temperature infrared spectra

Abstract:

In this work, we investigate the vibrational properties of the hybrid organic/inorganic halide perovskite MAPbI3 (MA = CH3NH3) in the range 6-3500 cm-1 by combining first-principles density-functional perturbation theory calculations and low-temperature infrared (IR) absorption measurements on evaporated perovskite films. By using a group factor analysis, we establish the symmetry of the normal modes of vibration and predict their IR and Raman activity. We validate our analysis via explicit c...

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Publication status:
Published
Peer review status:
Peer reviewed
Version:
Accepted manuscript

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Publisher copy:
10.1021/acs.jpcc.5b07432

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Institution:
University of Oxford
Department:
Oxford, MPLS, Materials
More by this author
Institution:
University of Oxford
Department:
Oxford, MPLS, Physics, Condensed Matter Physics
More by this author
Institution:
University of Oxford
Department:
Oxford, MPLS, Materials
More by this author
Institution:
University of Oxford
Department:
Oxford, MPLS, Physics, Condensed Matter Physics
More by this author
Institution:
University of Oxford
Department:
Oxford, MPLS, Physics, Condensed Matter Physics
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Publisher:
American Chemical Society Publisher's website
Journal:
Journal Of Physical Chemistry C Journal website
Volume:
119
Issue:
46
Pages:
25703-25718
Publication date:
2015-11-28
Acceptance date:
2015-11-27
DOI:
EISSN:
1932-7455
ISSN:
1932-7447
URN:
uuid:795d8eeb-f7c9-4fb3-b7c2-24a002b8fc3c
Source identifiers:
579322
Local pid:
pubs:579322

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