Charge carrier mobility in hybrid halide perovskites: a theoretical estimation

Carlo Motta^a, Stefano Sanvito^a, Fedwa El Mellouhi^b

^aTrinity College Dublin and CRANN, Dublin

^bQatar Environment and Energy Research Institute,, P.O. Box 5825 Doha

International Conference on Hybrid and Organic Photovoltaics
Proceedings of International Conference on Hybrid and Organic Photovoltaics 2015 (HOPV15)

Roma, Italy, 2015 May 11th - 13th

Organizer: Filippo De Angelis

Poster, Carlo Motta, 091
Publication date: 5th February 2015

The charge transport properties of hybrid halide perovskites are investigated with a combination of density functional theory including van der Waals interaction and the Boltzmann theory for diffusive transport in the relaxation time approximation. We find the mobility of electrons to be in the range 5-10 cm²V^-¹s^-1 and that for holes within 1-5 cm²V^-¹s^-1, where the variations depend on the crystal structure investigated and the level of doping. Such results, in good agreement with recent experiments [1,2], set the relaxation time to about 1 ps [3], which is the time-scale for the molecular rotation at room temperature [4]. For the room temperature tetragonal phase we explore two possible orientations of the organic cations and find that the mobility has a significant asymmetry depending on the direction of the current with respect to the molecular axis. This is due mostly to the way the PbI₃ octahedral symmetry is broken. Interestingly we find that substituting I with Cl has minor effects on the mobilities. Our analysis suggests that the carrier mobility is probably not a key factor in determining the high solar-harvesting efficiency of this class of materials.

[1] Wehrenfennig, C. et al., Adv. Mater. 2014, 26, 1584 [2] Savenije, T.J. et al., J. Phys. Chem. Lett. 2014, 5, 2189 [3] Poglitsch, A; Weber, D.; J. Chem. Phys. 1987, 87, 6373 [4] Mosconi, e.; Quarti, C.; Ivanovska, T.; Ruani, G.; De Angelis, F.; Phys. Chem. Chem. Phys. 2014, 16, 16137

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