Work

Role of hydrogen-bonding and its interplay with octahedral tilting in CH 3 NH 3 PbI 3

Year: 2015

Type: article

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.

Source: Chemical Communications

DOI: 10.1039/c5cc00979k

Authors: Jung-Hoon Lee, Nicholas C. Bristowe, Paul D. Bristowe, Anthony K. Cheetham

Institutions: University of Cambridge, Imperial College London

Language: English

Topic: Perovskite Materials and Applications

Subfield: Electrical and Electronic Engineering

Field: Engineering

Domain: Physical Sciences

Open Access status: hybrid

Funders: Royal Commission for the Exhibition of 1851, Engineering and Physical Sciences Research Council

Award: Support for the UKCP Consortium