A.K. Cheetham, P. D. Bristowe, F. Brivio and Z. Deng

Sponsors: Winton Programme for the Physics of Sustainability

• DFT calculations of hybrid perovskites for solar cell applications
• Derivatives of (CH₃NH₃)PbI₃
• Phase stability, bond structure and dielectric properties

Research Highlight

Role of hydrogen-bonding and its interplay with octahedral tilting in CH₃NH₃PbI₃

J-H Lee, N. C. Bristowe, P. D. Bristowe and A. K. Cheetham, Chem. Commun. 51, 6434 (2015)

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.

(a) Schematic view of three methylammonium rotational modes  (b) The computed total energies as a function of the torsion angle θ for the three rotational modes and a staggered conformation (inset) with the torsion angle θ = 0°