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Effect of Pressure ...
Effect of Pressure on the Dynamics of Iodide Defects in Methylammonium Lead Iodide: An Atomistic Simulation
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- Brophy, Rachel Elizabeth (author)
- Reykjavik University
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- Kateb, Movaffaq, 1985 (author)
- Reykjavik University,Chalmers tekniska högskola,Chalmers University of Technology
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- Torfason, Kristinn (author)
- Reykjavik University
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- Nemnes, George Alexandru (author)
- Universitetet i Bukarest,University of Bucharest,Horia Hulubei National Institute for R&D in Physics and Nuclear Engineering
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- Svavarsson, Halldor Gudfinnur (author)
- Reykjavik University
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- Pintilie, Ioana (author)
- National Institute of Materials Physics
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- Manolescu, Andrei (author)
- Reykjavik University
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(creator_code:org_t)
- 2023
- 2023
- English.
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In: Journal of Physical Chemistry C. - 1932-7447 .- 1932-7455. ; 127:17, s. 7938-7943
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Abstract
Subject headings
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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.
Subject headings
- NATURVETENSKAP -- Fysik -- Atom- och molekylfysik och optik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Atom and Molecular Physics and Optics (hsv//eng)
Publication and Content Type
- art (subject category)
- ref (subject category)
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