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Atomistic Simulation @ Cambridge

Department of Materials Science & Metallurgy

Studying at Cambridge

 

Hybrid Perovskites

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.

perovskites.jpg
   (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°