Proceedings of International Conference on Hybrid and Organic Photovoltaics (HOPV16)
Publication date: 28th March 2016
The dynamical properties of organic halide perovskites at finite temperature can be examined via first-principles molecular dynamics simulations. However the accessible size and time windows of this approach are very limited. Recently, an interatomic model potential for molecular dynamics was derived from first-principles and used to study the properties of methylammonium lead halide at zero and finite temperature.[1] However this model is not taking polarization effects into account. In case of halide perovskites the anions have a large polarizability and in addition they are surrounded by a polarizable medium, the perovskite cage. Hence, the inclusion of polarization effects can be important. A reliable and higly-accurate force-field for these materials could be used to tackle several open issues. For instance, due to the liquid processing of hybrid organic-inorganic lead halide perovskites, there is only limited control of the crystal phase that is formed. Experiments proved the presence of multiple phases (cubic, tetragonal, orthorhombic).[2] To predict reliably the structure of a material a method that is able to provide an accurate potential energy surface, as well as an algorithm which can find the low-energy local minima on this potential energy surface are required. In the present work a novel polarizable model potential is used as the force field of molecular dynamics simulations to describe the potential energy surface, accurately. In addition to this the nature of molecular rotations is studied. To conclude the presence of multiple phases is investigated in order to obtain the full phase diagram of organic halide perovskites.
[1] Mattoni, A.; Filippetti, A.; Saba, M. I.; Delugas, P., Methylammonium Rotational Dynamics in Lead Halide Perovskite by Classical Molecular Dynamics: The Role of Temperature. The Journal of Physical Chemistry C 2015, 119 (30), 17421-17428.
[2] Stoumpos, C. C.; Malliakas, C. D.; Kanatzidis, M. G., Semiconducting Tin and Lead Iodide Perovskites with Organic Cations: Phase Transitions. High Mobilities, and Near-Infrared Photoluminescent Properties. Inorganic Chemistry 2013, 52 (15), 9019-9038.
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