Revealing the Atomic Structure of NiO/Ga$_{2}$O$_{3}$ Interfaces

Abstract

NiO/Ga$_{2}$O$_{3}$ heterojunctions have garnered significant attention for use in power electronics due to the ultrawide bandgap and wafer-scale availability of Ga$_{2}$O$_{3}$ and the controllable p-type doping of NiO. However, the structure of NiO/Ga$_{2}$O$_{3}$ interfaces remains underexplored, largely due to the complexity of the junction between their dissimilar cubic and monoclinic crystal structures. Here we investigate the atomistic structure of the NiO/Ga$_{2}$O$_{3}$ interface for (100), (-201), and (001) oriented Ga$_{2}$O$_{3}$ substrates using aberration-corrected scanning transmission electron microscopy (STEM) in combination with interface modeling and image simulations. We evaluate the abruptness and consistency of the interfaces and compare them to calculated interface models, proposing precise atomic structures and assessing potential structural variation arising from complexity of the monoclinic Ga$_{2}$O$_{3}$ crystal structure. Our interface analysis supports increased focus on (100) oriented Ga$_{2}$O$_{3}$ as a candidate for fabricating high quality, low defect density NiO/Ga$_{2}$O$_{3}$ heterojunction devices. Importantly, we consider the effects of specimen thickness and 3D-to-2D projection during the STEM imaging process to differentiate such effects from real crystal variations. This work provides insight into the effect of substrate orientation on NiO film and interface quality, creating a pathway to improving heterojunction properties. It further highlights important considerations for interpretation of stability and interlayer phase formation in these interfaces, which is crucial for their integration into reliable and robust power electronic devices.