Performance of heterostructural TaC/AlGaN Schottky diodes based on first principles electronic structure properties

Advances in ultra-wide bandgap materials such as high Al contentAlxGa1−xN (AlGaN) are essential for next generation power electronics, but the requirement for lattice matched substrates is currently a significant obstacle. Recently, conductive TaC has emerged as a promising virtual substratefor AlGaN heteroepitaxy, with wurtzite (0001) AlxGa1−xN lattice-matched to rocksalt (111) TaC at x ≈ 0.5. Thus, understanding and controlling the electronic properties of the TaC/AlGaN interface is key for developing technologicalapplications based on TaC/AlGaN devices. Using density functional theory and electronic structure calculations, we here investigate TaC/Al0.5Ga0.5N interfaces, where we include explicit alloy models in the slab calculations. We predict the Schottky barrier height and the electric field discontinuity resulting from interface charges. Considering all possible combinations of (Ta, C) substrate termination,(Al/Ga, N) nucleation, and (Al/Ga, N) polarity, we construct a chemical potential phase diagram to identify the stable interfaces that can be accessed through variation of the synthesis conditions. The predicted interface electronic properties are implemented in device performance simulations to demonstrate a practical design for a strain-free, high-efficiency TaC/AlGaN Schottky diode with a low barrier height and without interface charges, underscoring the potential of TaC as a substrate for ultra-wide bandgap devices.