Atomic partial charges on CH3NH3PbI3 from electronic structure calculations

Marcelo A. Carignano^a, Fadwa El Mellouhi^a, Mohamed E. Madjet^a

^aQatar Environment and Energy Research Institute (QEERI), 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, Mohamed E. Madjet, 410
Publication date: 1st March 2014

The accurate and consistent determination of the atomic charges is important in order to understand the average equilibrium distribution of the electrons and to help in the development of force fields for atomistic simulations. In the case of hybrid organic-inorganic perovskites such as the example considered here this is particularly important since it mixes a transition metal, a halide ion and an organic molecule in a packed structure; a situation not thoroughly explored by the simulation community. Based on electronic structure calculations of bulk CH₃NH₃PbI₃ we test several charge partitioning methods and determined the partial atomic charges for the three stable solid phases.

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