Proceedings of nanoGe Fall Meeting19 (NFM19)
DOI: https://doi.org/10.29363/nanoge.nfm.2019.083
Publication date: 18th July 2019
We use tight-binding and spin models to perform theoretical simulations of lead-halide perovskite materials at a scale that is difficult to achieve with atomistic methods, such as density functional theory. For example, in our tight-binding simulations, we keep only four atomic orbitals for each lead or halide atom, ignoring the full microscopic details of the wave function, which allows us to simulate samples containing hundreds of unit cells of the material. We use this method to study the effect of disorder on the electronic transport in the lead-halide perovskites. We use a spin model to study the ordering of dipoles in materials such as methylammonium lead iodide. In these simulations we keep only a simple cubic lattice of classical dipoles and numerically determine their lowest-energy configuration. This simplification means that we necessarily will not obtain an accurate model of real materials, in which the inorganic lattice plays an important role in constraining the dipolar orientations. However, the simplified model allows us to obtain general rules about the role of dipole-dipole interactions in determining the dipole configurations. Using this approach we investigate the polarization of the dipoles under the influence of an external field, and we also investigate the properties of domain boundaries separating domains of different dipolar ordering. In the former study we find that as the external field strength is increased, the system transforms from an ordered state to a disordered one and then back to an ordered state at strong field values. In the latter study, we find that the sharpness of the domain boundary depends on the spatial size of the dipole. The larger the dipoles, the sharper the domain boundary.
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