Physics-Grounded Understanding of Thermal Boundary Conductance between Ga$_2$O$_3$ and SiC from a Feedforward Neural Network Potential

Abstract

Ga$_2$O$_3$/SiC heterointegration is attractive for ultra-wide-bandgap power electronics, but interfacial thermal boundary conductance (TBC) remains a major heat-removal bottleneck. Direct experimental access to intrinsic atomistic interfacial transport remains limited, particularly for ideally synthesized materials with defect-free interfacial contact. First-principles simulations are too expensive at relevant length and time scales, while empirical Molecular Dynamics (MD) potentials often lack transferability across oxide and carbide bonding environments. We develop a unified feedforward neural network potential and validate it against density-functional data, bulk phonon dispersions, and anisotropic thermal-conductivity trends in both $\beta$-Ga$_2$O$_3$ and SiC. Nonequilibrium simulations show that TBC decreases with transport length, increases with temperature, and is consistently higher for Ga$_2$O$_3$$(\bar{2}01)$/SiC(0001) than for Ga$_2$O$_3$(100)/SiC(0001). These trends are explained by attenuation of long-mean-free-path carriers, enhanced incoherent and anharmonic interfacial exchange within broadly unchanged spectral channels, and stronger bonding and vibrational coupling at the $(\bar{2}01)$ interface. The results show how a single transferable feedforward neural network potential can enable large-scale transport prediction and physics-grounded mechanistic understanding of thermal boundary conductance. Code for NEP training and simulation workflows is available at the project repository https://github.com/knowhow07/TBC_Ga2O3_SiC.git