Proceedings of Online Meetup: Origins of Electronic Defects in Halide Perovskites (EDHP)
Publication date: 1st April 2020
In recent years, metal halide perovskites (MHPs) have become one of the most studied semiconductors for solar cells devices due to their exceptional performance. Although MHPs are extraordinary solid-state semiconductors, it is worth to mention that they are also ionic compounds. In this context, the ion migration is a critical role for their formation, long-term stability, and their photovoltaic performance. The origin of the migration of ionic species in MHPs is due to the existence of ion vacancies or defects in the crystal network that allows for the mobility of the perovskite constituents.
In this work, we carried out classical molecular dynamics simulations (CMD) to study structural and dynamic properties of pure and mixed CsPb(BrxI1-x)3 perovskite (with x = 0, 1/3, 2/3, and 1). First of all, we run CMD in the NPT ensemble to relax the systems in their equilibrium density at a given temperature in a wide range of conditions (300-700 K). This allows us to extract properties, such as, the lattice parameters, the interatomic distances, the thermal expansion coefficients, and the simulated XRD spectra. These properties are compared with the available experimental data, ensuring that the employed molecular models are suitable to describe the behavior of these MHPs as a function of the temperature and bromide/iodide ratio. Then, we run consecutive NVT and NVE CMD simulations to obtain the transport properties of the halide vacancies, which were distributed initially at random positions in the simulation box. We predict the temperature dependence on the vacancies self-diffusion coefficients and thus, the jump rate of the ion vacancies. From these results, we obtain the diffusional activation energies and the enthalpy and entropy of vacancy migration. We show how CMD simulations are useful tools to describe the structure and dynamics of MHPs from a molecular point of view.
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