Temperature-dependent microwave dielectric permittivity of gallium oxide: A deep potential molecular dynamics study

Abstract

The microwave (MW) dielectric permittivity of gallium oxide (β-Ga2O3) fundamentally determines its interaction with an electromagnetic wave in bulk power. Yet, there is a lack of experimental data due to limitations of high-temperature MW dielectric measurements and the large uncertainty under variable-temperature conditions. Herein, we develop a deep potential (DP) based on density functional theory (DFT) results and apply deep potential molecular dynamics (DPMD) for accurately predicting temperature-dependent MW dielectric permittivity of β-Ga2O3. The predicted energies and forces by DP demonstrate excellent agreement with DFT results, and DPMD successfully simulates systems up to 1280 atoms with quantum precision over nanosecond scales. Overall, the real part of the MW dielectric permittivity decreases with rising frequency, but the dielectric loss increases. The MW dielectric permittivity gradually increases as the temperature increases, which is closely related to the reduced dielectric relaxation time and increased static and high-frequency dielectric constants. Besides, the oxygen vacancy defects significantly reduce the relaxation time; however, augmenting the defect concentration will cause a slight rise in relaxation time. The electron localization function analysis reveals that more free electrons and low localization of electrons produced by high defect concentrations facilitate the increased relaxation time. This study provides an alternative route to investigate the temperature-dependent MW permittivity of β-Ga2O3, which attains prime importance for its potential applications in RF and power electronics.