Abstract
ABSTRACT We employ first-principles modeling alongside atomistic molecular dynamics simulations to investigate the impact of oxygen vacancy defects on the thermal transport of β-Ga2O3. Our predictions of thermal conductivity are in good agreement with results from recent experimental efforts. Atomic defects initiated by the random removal of oxygen atoms are shown to reduce the thermal conductivity due to defect-induced phonon scattering that suppressed the delocalized vibrational modes and reduced the phonon mean free paths. From the joint density of states at finite temperatures, we attribute the reduced thermal conductivity at elevated temperatures to the increased probability of three-phonon scattering processes.
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