PubAg

Main content area

Energy Landscape of Molecular Motion in Cubic Methylammonium Lead Iodide from First-Principles

Author:
Bechtel, Jonathon S., Seshadri, Ram, Van der Ven, Anton
Source:
The Journal of Physical Chemistry C 2016 v.120 no.23 pp. 12403-12410
ISSN:
1932-7455
Subject:
cations, energy, iodides, physical chemistry
Abstract:
Molecular A-cation dynamics are known to play a role in the electronic properties and structure of hybrid organic–inorganic ABX₃ perovskites such as CH₃NH₃PbI₃. We calculate the full energy landscape for rigid-body rotations and translations of the methylammonium cation in the cubic phase of CH₃NH₃PbI₃. Energy barriers are calculated for combinations of molecular reorientation, on-axis rotation, and molecular translation within the unit cell. Allowing molecular translations significantly stabilizes orientations along [100] which we attribute to strong N–H···I interactions between CH₃NH₃⁺ and the inorganic Pb–I host lattice.
Agid:
5666385