Revealing the role of organic ligands in hybrid halid Perovskites CH3NH3PbI3

S. Sanvito^a, Carlo Motta^a, F. Alharbi^b, S. Kais^b, N. Tabet^b, Fadwa El Mellouhi^b

^aSchool of Physics and CRANN, Trinity College Dublin

^bQatar Environment and Energy Research Institute, Doha

International Conference on Hybrid and Organic Photovoltaics
Proceedings of 6th International Conference on Hybrid and Organic Photovoltaics (HOPV14)

Ecublens, Switzerland, 2014 May 11th - 14th

Organizers: Michael Graetzel and Mohammad Nazeeruddin

Poster, Carlo Motta, 412
Publication date: 1st March 2014

Solar cells based on the hybrid halide perovskite, CH3NH3PbI3, have now reached an efficiency of about 17\%, demonstrating a pace for improvements with no precedents in the solar energy arena. Despite such explosive progress, the microscopic origin behind the success of such material is still debated and in particular it is not clear what role the organic ligands play in the light-harvesting process. Here, accurate density functional theory calculations including van der Waals interactions reveal the subtle role played by the organic sublattice in determining the crystal geometry and the consequences generated in the electronic properties. The high-temperature cubic phase of CH3NH3PbI3 allows the molecules to assume different high-symmetry configurations within the crystal, inducing uniaxial distortion in the inorganic matrix. Such distortion is the direct result of van der Waals interactions and has drastic consequences on the electronic structure. We perform a comprehensive characterization of such material, including a description of the phonon properties and of the electrical conductivity as a function of the chemical potential. Finally, our results suggest possible design strategies for novel high-efficiency hybrid halide perovskites.

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