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| Main Authors: | , , , , , , , |
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| Format: | Preprint |
| Published: |
2024
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| Subjects: | |
| Online Access: | https://arxiv.org/abs/2407.18510 |
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| _version_ | 1866910754955853824 |
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| author | Zeng, Zezhu Fan, Zheyong Simoncelli, Michele Chen, Chen Liang, Ting Chen, Yue Thornton, Geoff Cheng, Bingqing |
| author_facet | Zeng, Zezhu Fan, Zheyong Simoncelli, Michele Chen, Chen Liang, Ting Chen, Yue Thornton, Geoff Cheng, Bingqing |
| contents | The glassy thermal conductivities observed in crystalline inorganic perovskites such as Cs$_3$Bi$_2$I$_6$Cl$_3$ is perplexing and lacking theoretical explanations. Here, we first experimentally measure such its thermal transport behavior from 20~K to 300~K, after synthesizing Cs$_3$Bi$_2$I$_6$Cl$_3$ single crystals. Using path-integral molecular dynamics simulations driven by machine learning potentials, we reveal that Cs$_3$Bi$_2$I$_6$Cl$_3$ has large lattice distortions at low temperatures, which may be related to the large atomic size mismatch. Employing the Wigner formulation of thermal transport, we reproduce the experimental thermal conductivities based on lattice-distorted structures. This study thus provides a framework for predicting and understanding glassy thermal transport in materials with strong lattice disorder. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2407_18510 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Lattice distortion leads to glassy thermal transport in crystalline Cs$_3$Bi$_2$I$_6$Cl$_3$ Zeng, Zezhu Fan, Zheyong Simoncelli, Michele Chen, Chen Liang, Ting Chen, Yue Thornton, Geoff Cheng, Bingqing Materials Science The glassy thermal conductivities observed in crystalline inorganic perovskites such as Cs$_3$Bi$_2$I$_6$Cl$_3$ is perplexing and lacking theoretical explanations. Here, we first experimentally measure such its thermal transport behavior from 20~K to 300~K, after synthesizing Cs$_3$Bi$_2$I$_6$Cl$_3$ single crystals. Using path-integral molecular dynamics simulations driven by machine learning potentials, we reveal that Cs$_3$Bi$_2$I$_6$Cl$_3$ has large lattice distortions at low temperatures, which may be related to the large atomic size mismatch. Employing the Wigner formulation of thermal transport, we reproduce the experimental thermal conductivities based on lattice-distorted structures. This study thus provides a framework for predicting and understanding glassy thermal transport in materials with strong lattice disorder. |
| title | Lattice distortion leads to glassy thermal transport in crystalline Cs$_3$Bi$_2$I$_6$Cl$_3$ |
| topic | Materials Science |
| url | https://arxiv.org/abs/2407.18510 |