Ab initio studies on perovskites

Mitran, T. L.; Brophy, Rachel Elizabeth; Cuzminschi, Marina; Filipoiu, Nicolae; Kateb, Movaffaq; Pintilie, I.; Manolescu, Andrei; Nemneş, George Alexandru

doi:10.1016/b978-0-323-88522-5.00012-0

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“…22 The MYP potential has been verified to reproduce ab initio results regarding the rotational dynamics of the MA cation and the phase transition in MAPI. 10,11,23 These properties are achieved by using the Lennard-Jones potential for the interaction of H atoms of the MA with the cage atoms and Buckingam−Coulomb for the interaction of C and N with the cage. The Lennard-Jones potential allows the orientation of the MA, while the Buckingam−Coulomb fixes its center of mass.…”

Section: ■ Introductionmentioning

confidence: 99%

Effect of Pressure on the Dynamics of Iodide Defects in Methylammonium Lead Iodide: An Atomistic Simulation

et al. 2023

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The diffusion of iodide defects has been considered the most important degradation mechanism of methylammonium lead iodide (MAPI) in solar cells. The present study demonstrates the importance of the pressure inside this material on the dynamics of iodide defects, using molecular dynamics simulations. It is known that the diffusion coefficient of an iodide vacancy is an order of magnitude higher than that of interstitial iodide. We show that this difference systematically increases with increased tensile strain and that both diffusion coefficients tend to zero when a compressive strain is applied. This result suggests that compression of the MAPI can be a good solution to reduce its degradation rate. Besides, the statistical aspect of deriving the diffusion coefficient from the mean squared displacement (MSD) is discussed in terms of the initial conditions (positions and velocities) of the atoms and the simulation time, considering different seeds of the pseudorandom number generator used in the simulations performed with the LAMMPS software.

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