Thermal transport of defective β -Ga2O3 and B(In)GaO3 alloys from atomistic simulations

作者：Xiaoning Zhang, Haoyu Dong, Chao Yang, Xi Liang, Xing Li, Jia‐Yue Yang, Linhua Liu · 发表于：Journal of Vacuum Science & Technology A Vacuum Surfaces and Films · 年份：2024 · DOI：10.1116/6.0003214 · 被引用次数：9 · 研究领域：Ga2O3 and related materials、ZnO doping and properties、Advanced Photocatalysis Techniques

β-Ga2O3 is a new generation of semiconductor material with a wide bandgap of 4.9 eV. However, the β-Ga2O3 devices inevitably produce defects within them after irradiation, leading to changes in their thermal conductivities. At present, the effect of radiation-damage-induced defects on thermal conductivity of β-Ga2O3 has not been carried out. Herein, we have employed molecular dynamics simulations to investigate the impact of defects on the thermal transport of β-Ga2O3, and the obtained thermal conductivity of non-defect β-Ga2O3 is in good agreement with recent reports. Our findings indicate that the thermal conductivity of β-Ga2O3 at room temperature exhibits a consistent decrease with an increase in the concentration of Ga vacancies, but shows a decreasing and then increasing trend as the number of O vacancies increases. In addition, doping/alloying is found to improve the irradiation resistance of β-Ga2O3 based on reported defect formation energy calculations, so the mechanism of alloying effect on the thermal conductivity is deeply analyzed through first-principles calculations. Moreover, the lattice thermal conductivities of ordered InGaO3 and BGaO3 alloys are predicted by solving the phonon Boltzmann transport equation. The obtained results that κ(Ga2O3) = κ(BGaO3) > κ(InGaO3) are attributed to the combined effect of volume, specific heat capacity, group velocity, and phonon lifetime of the three materials. This work can help to disclose the radiation damage influ...