Role of hydrogen-bonding and its interplay with octahedral tilting in CH3NH3PbI3.
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Authors
Lee, Jung-Hoon
Bristowe, Nicholas C
Bristowe, Paul D
Cheetham, Anthony K
Abstract
First principles calculations on the hybrid perovskite CH3NH3PbI3 predict strong hydrogen-bonding which influences the structure and dynamics of the methylammonium cation and reveal its interaction with the tilting of the PbI6 octahedra. The calculated atomic coordinates are in excellent agreement with neutron diffraction results.
Description
Keywords
0306 Physical Chemistry (incl. Structural)
Journal Title
Chem Commun (Camb)
Conference Name
Journal ISSN
1359-7345
1364-548X
1364-548X
Volume Title
Chemical Communications
Publisher
Royal Society of Chemistry (RSC)
Publisher DOI
Sponsorship
Engineering and Physical Sciences Research Council (EP/K014560/1)
Funding from the Winton Programme for the Physics of Sustainability at the University of Cambridge is gratefully acknowledged. NCB acknowledges financial support from the Royal Commission for the Exhibition of 1851 for a fellowship at Imperial College London. The calculations were performed at the Cambridge HPCS and the UK National Supercomputing Service. Access to the latter was obtained via the UKCP consortium and funded by EPSRC Grant No. EP/K014560/1.