Thermal Conductivity and Temperature-Induced Band Gap Renormalization in Crystalline and Amorphous Ga$_2$O$_3$
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arXiv
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| Auteurs principaux: | , , , , |
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| Format: | Preprint |
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2026
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| _version_ | 1866914434301034496 |
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| author | Arabov, Rustam Li, Jiaxuan Chen, Xiaotong Rybin, Nikita Shapeev, Alexander |
| author_facet | Arabov, Rustam Li, Jiaxuan Chen, Xiaotong Rybin, Nikita Shapeev, Alexander |
| contents | In the present work, we performed calculations of the lattice thermal conductivity (LTC) and electron-phonon interactions in crystalline and amorphous gallium oxide. The calculations were performed by coupling a machine-learned interatomic potential - the moment tensor potential (MTP) model - to first-principles calculations. Crystalline $β$-Ga$_2$O$_3$ exhibits a pronounced zero-point band gap renormalization (BGR) of $\sim 0.2\,\text{eV}$ and a BGR of $\sim 0.45\,\text{eV}$ at $700\,\text{K}$. The computed temperature dependence of BGR induced by classical nuclear motion in $β$-Ga$_2$O$_3$ is stronger than that in amorphous Ga$_2$O$_3$. Thermal transport calculations reveal that the LTC of amorphous Ga$_2$O$_3$ remains near $0.9\,\text{W}\cdot\text{m}^{-1}\cdot\text{K}^{-1}$ for temperatures between $300\,\text{K}$ and $700\,\text{K}$, which is approximately an order of magnitude lower than that of $β$-Ga$_2$O$_3$. Overall, the presented MTP-based framework provides a computationally tractable and reliable route for predicting properties of semiconductors (both crystalline and amorphous) under operating conditions relevant to microelectronics and optoelectronics. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2603_29484 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | Thermal Conductivity and Temperature-Induced Band Gap Renormalization in Crystalline and Amorphous Ga$_2$O$_3$ Arabov, Rustam Li, Jiaxuan Chen, Xiaotong Rybin, Nikita Shapeev, Alexander Materials Science In the present work, we performed calculations of the lattice thermal conductivity (LTC) and electron-phonon interactions in crystalline and amorphous gallium oxide. The calculations were performed by coupling a machine-learned interatomic potential - the moment tensor potential (MTP) model - to first-principles calculations. Crystalline $β$-Ga$_2$O$_3$ exhibits a pronounced zero-point band gap renormalization (BGR) of $\sim 0.2\,\text{eV}$ and a BGR of $\sim 0.45\,\text{eV}$ at $700\,\text{K}$. The computed temperature dependence of BGR induced by classical nuclear motion in $β$-Ga$_2$O$_3$ is stronger than that in amorphous Ga$_2$O$_3$. Thermal transport calculations reveal that the LTC of amorphous Ga$_2$O$_3$ remains near $0.9\,\text{W}\cdot\text{m}^{-1}\cdot\text{K}^{-1}$ for temperatures between $300\,\text{K}$ and $700\,\text{K}$, which is approximately an order of magnitude lower than that of $β$-Ga$_2$O$_3$. Overall, the presented MTP-based framework provides a computationally tractable and reliable route for predicting properties of semiconductors (both crystalline and amorphous) under operating conditions relevant to microelectronics and optoelectronics. |
| title | Thermal Conductivity and Temperature-Induced Band Gap Renormalization in Crystalline and Amorphous Ga$_2$O$_3$ |
| topic | Materials Science |
| url | https://arxiv.org/abs/2603.29484 |