Carrier transport in halide perovskites: A computational perspective

Ursula Roethlisberger^a, Giulia Palermo^a, Negar Ashari-Astani^a, Simone Meloni^a, Michael Graetzel^b, Hesam Salavati^c

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, Negar Ashari-Astani, 238
Publication date: 5th February 2015

Halide perovskites have shown remarkable carrier transport properties comparable to that of GaAs or other highly efficient solar cell materials. We investigated the origin of this phenomenon performing both ``static'' and ``dynamic'' calculations. First, we have systematically studied the electron and hole effective masses in a series of perovskites (ABX₃), differing in the bivalent cation (B), monovalent cation (A), and the halogen (X). We obtained very small effective masses highly correlated to the band gap energy. This is consistent with other reports, which focused on specific systems. We found a dependence on the composition and crystal symmetry that can be explained with the same arguments we have put forward previously[1] to explain the origin of the tunability of the band gap. Namely, the effective masses, and their anisotropy, are correlated with the overlap of p and s orbitals of X and B atoms in the top of the valence and the bottom of the conduction bands. In this talk, we will discuss how the various parameters affect the transport in ideal, crystalline, perovskites. In presence of defects and dopants, this might change significantly. Thus, using a dynamical approach, we investigated the effect of possible defects and selected dopants on the charge carrier transport. In the talk we will also illustrate how defects affect the efficiency and mechanism of charge carrier transport.

Meloni, S.; Palermo, G.; Ashari-Astani, N; F.E. Curchod, B.; Graetzel, M.; Roethlisberger, U. arXiv:1412.3659v1 [cond-mat.mtrl-sci]}

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