Gespeichert in:
| Hauptverfasser: | , , , , , , , , |
|---|---|
| Format: | Preprint |
| Veröffentlicht: |
2025
|
| Schlagworte: | |
| Online-Zugang: | https://arxiv.org/abs/2502.05584 |
| Tags: |
Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
|
| _version_ | 1866929712772677632 |
|---|---|
| author | Chen, Zhuo Yuan, Yuejin Wang, Yanzhou Ying, Penghua Li, Shouhang Shao, Cheng Ding, Wenyang Zhang, Gang An, Meng |
| author_facet | Chen, Zhuo Yuan, Yuejin Wang, Yanzhou Ying, Penghua Li, Shouhang Shao, Cheng Ding, Wenyang Zhang, Gang An, Meng |
| contents | Hydrogenated amorphous silicon (a-Si:H) has garnered considerable attention in the semiconductor industry, particularly for its use in solar cells and passivation layers for high performance silicon solar cells, owing to its exceptional photoelectric properties and scalable manufacturing processes. A comprehensive understanding of thermal transport mechanism in a-Si:H is essential for optimizing thermal management and ensuring the reliable operation of these devices. In this study, we developed a neuroevolution machine learning potential based on first-principles calculations of energy, forces, and virial, which enables accurate modeling of interatomic interactions in both a-Si:H and a-Si systems. Using the homogeneous nonequilibrium molecular dynamics (HNEMD) method, we systematically investigated the thermal conductivity of a-Si:H and a-Si across a temperature range of 300-1000 K and hydrogen concentrations ranging from 6 to 12 at%. Our simulation results found that thermal conductivity of a-Si:H with 12 at% hydrogen was significantly reduced by 12% compared to that of a-Si at 300 K. We analyzed the spectral thermal conductivity, vibrational density of states and lifetimes of vibrational modes, and revealed the softening of vibrational modes and anharmonicity effects contribute to the reduction of thermal conductivity as temperature and hydrogen concentration increase. Furthermore, the influence of hydrogen concentration and temperature on diffuson and propagon contribution to thermal conductivity of a-Si:H was revealed. This study provides valuable insights for developing thermal management strategies in silicon-based semiconducting devices and advances the understanding of thermal transport in amorphous systems. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2502_05584 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Softening of Vibrational Modes and Anharmonicity Induced Thermal Conductivity Reduction in a-Si:H at High Temperatures Chen, Zhuo Yuan, Yuejin Wang, Yanzhou Ying, Penghua Li, Shouhang Shao, Cheng Ding, Wenyang Zhang, Gang An, Meng Materials Science Mesoscale and Nanoscale Physics Hydrogenated amorphous silicon (a-Si:H) has garnered considerable attention in the semiconductor industry, particularly for its use in solar cells and passivation layers for high performance silicon solar cells, owing to its exceptional photoelectric properties and scalable manufacturing processes. A comprehensive understanding of thermal transport mechanism in a-Si:H is essential for optimizing thermal management and ensuring the reliable operation of these devices. In this study, we developed a neuroevolution machine learning potential based on first-principles calculations of energy, forces, and virial, which enables accurate modeling of interatomic interactions in both a-Si:H and a-Si systems. Using the homogeneous nonequilibrium molecular dynamics (HNEMD) method, we systematically investigated the thermal conductivity of a-Si:H and a-Si across a temperature range of 300-1000 K and hydrogen concentrations ranging from 6 to 12 at%. Our simulation results found that thermal conductivity of a-Si:H with 12 at% hydrogen was significantly reduced by 12% compared to that of a-Si at 300 K. We analyzed the spectral thermal conductivity, vibrational density of states and lifetimes of vibrational modes, and revealed the softening of vibrational modes and anharmonicity effects contribute to the reduction of thermal conductivity as temperature and hydrogen concentration increase. Furthermore, the influence of hydrogen concentration and temperature on diffuson and propagon contribution to thermal conductivity of a-Si:H was revealed. This study provides valuable insights for developing thermal management strategies in silicon-based semiconducting devices and advances the understanding of thermal transport in amorphous systems. |
| title | Softening of Vibrational Modes and Anharmonicity Induced Thermal Conductivity Reduction in a-Si:H at High Temperatures |
| topic | Materials Science Mesoscale and Nanoscale Physics |
| url | https://arxiv.org/abs/2502.05584 |