Photovoltaic performance and the energy landscape of CH3NH3PbI3.

  title={Photovoltaic performance and the energy landscape of CH3NH3PbI3.},
  author={Yecheng Zhou and Fuzhi Huang and Yi-Bing Cheng and Angus A. Gray-Weale},
  journal={Physical chemistry chemical physics : PCCP},
  volume={17 35},
Photovoltaic cells with absorbing layers of certain perovskites have power conversion efficiencies up to 20%. Among these materials, CH3NH3PbI3 is widely used. Here we use density-functional theory to calculate the energies and rotational energy barriers of a methylammonium ion in the α or β phase of CH3NH3PbI3 with differently oriented neighbouring methylammonium ions. Our results suggest the methylammonium ions in CH3NH3PbI3 prefer to rotate collectively, and to be parallel to their… CONTINUE READING