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| Format: | Preprint |
| Published: |
2024
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| Online Access: | https://arxiv.org/abs/2404.05644 |
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| _version_ | 1866916197801394176 |
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| author | Ahlawat, Paramvir |
| author_facet | Ahlawat, Paramvir |
| contents | The efficiency and stability of halide perovskite-based solar cells and light-emitting diodes directly depend on the intricate dynamics of solid-solid crystallization[1-23]. In this study, we employ a multi-scale approach using random phase approximation, density functional theory, machine learning potentials, reduced charge force fields, and both enhanced sampling biased and brute-force unbiased molecular dynamics simulations to understand the solid-solid phase transitions in cesium lead iodide perovskite. Our simulations uncover that the direct phase transition from the non-perovskite to the perovskite involves the formation of stacked-faulted and low-dimensional intermediate structures. Through extensive large-scale all-atom simulations encompassing up to 650,000 atoms, we observe that solid-solid crystallization may require the formation of a sufficiently large critical nucleus to grow into a faceted perovskite crystal. Based on simulations, we determine that utilizing (100)-faceted seeded crystallization could offer a promising path for manufacturing high-performance and stable perovskite solar cells. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2404_05644 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Size dependent solid-solid crystallization of halide perovskites Ahlawat, Paramvir Materials Science The efficiency and stability of halide perovskite-based solar cells and light-emitting diodes directly depend on the intricate dynamics of solid-solid crystallization[1-23]. In this study, we employ a multi-scale approach using random phase approximation, density functional theory, machine learning potentials, reduced charge force fields, and both enhanced sampling biased and brute-force unbiased molecular dynamics simulations to understand the solid-solid phase transitions in cesium lead iodide perovskite. Our simulations uncover that the direct phase transition from the non-perovskite to the perovskite involves the formation of stacked-faulted and low-dimensional intermediate structures. Through extensive large-scale all-atom simulations encompassing up to 650,000 atoms, we observe that solid-solid crystallization may require the formation of a sufficiently large critical nucleus to grow into a faceted perovskite crystal. Based on simulations, we determine that utilizing (100)-faceted seeded crystallization could offer a promising path for manufacturing high-performance and stable perovskite solar cells. |
| title | Size dependent solid-solid crystallization of halide perovskites |
| topic | Materials Science |
| url | https://arxiv.org/abs/2404.05644 |