ArXiv · 2026
The lattice thermal conductivity (LTC) and electron-phonon interactions in crystalline and amorphous gallium oxide are herein determined by coupling a machine-learned interatomic potential, namely the moment tensor potential (MTP) model, to first-principles calculations. Crystalline β-Ga₂O₃ exhibits a substantial band gap renormalization (BGR) of ∼0.45 eV at 700 K, with ∼0.2 eV caused by zero-point BGR. The computed temperature dependence of BGR induced by classical nuclear motion in β-Ga₂O₃ is stronger than that in amorphous Ga₂O₃, with the difference in BGR reaching ∼0.18 eV at 900 K. Thermal transport calculations reveal that the LTC of amorphous Ga₂O₃ remains near 0.9 W· m⁻¹·K⁻¹ for temperatures between 300 K and 700 K, which is approximately an order of magnitude lower than that of crystalline β-Ga₂O₃. Overall, the presented 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.
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