【Others Papers】Al-Doping Effects on β-Ga₂O₃ Thermal Transport: Neural Network Potential-Based NEMD

      Researchers from the Hunan University of Science and Technology have published a dissertation titled "Al-Doping Effects on β-Ga₂O₃ Thermal Transport: Neural Network Potential-Based NEMD" in Physics Letters A.

Abstract

      While Ga₂O₃ is promising for high-power devices, its thermal management remains a critical challenge due to its intrinsically low thermal conductivity and limited understanding of doping effects on thermal transport. Here, we combine neuroevolution potential (NEP) with nonequilibrium molecular dynamics (NEMD) to systematically simulate thermal conductivity of Ga_2(1-x)Al_2xO₃ (x = 0, 0.15, 0.3, 0.45, 0.6, 0.75, 0.9, 1). The results reveal a non-monotonic trend: thermal conductivity reaches a minimum 2.48 W/m/K along the [010] crystallographic directions at 45% Al doping and 300 K due to impurity scattering, then recovers at higher concentrations > 45% as structural ordering reduces phonon scattering. Spectral analysis shows doping suppresses low-frequency phonons but activates high-frequency modes, creating alternative heat pathways. These insights aid thermal management design for Ga₂O₃-based power electronics and ultraviolet photodetectors.

DOI：

https://doi.org/10.1016/j.physleta.2026.131713