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arXiv · 2508.02606

Interface Structure and Electronic Properties in Cubic Boron Nitride - Diamond Heterostructures

Cody L. Milne·Hector Gomez·Adway Gupta·A. Glen Birdwell·Sergey Rudin·Elias J. Garratt·Bradford B. Pate·Tony G. Ivanov·Arunima K. Singh·Mahesh R. Neupane
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Abstract

Heterointerfaces of cubic boron nitride (cBN) with diamond have garnered significant interest due to their ultra-wide bandgaps and small lattice mismatch ($\sim1.5$\%), offering promising advancements in high-power and high-frequency electronic devices. However, the realization of this heterointerface has been limited by challenging growth conditions and insufficient understanding of interfacial properties. In this work, we employ density-functional theory to investigate the structural and electronic properties of diamond/cBN heterostructures as a function of interfacial stoichiometry, cBN thickness, and surface termination and passivation. Formation energies and interfacial bond lengths reveal that boron-terminated heterojunctions are the most stable while abrupt nitrogen-terminated heterojunctions are least stable, but can be stabilized by carbon-mixing. Bandstructures are computed for the heterostructures using hybrid functionals, where we find the abrupt boron-terminated and nitrogen-terminated heterojunctions exhibit $p$-type and $n$-type conductivity, respectively, while carbon-mixed heterojunctions retain wide insulating bandgaps ($4.2-4.4$ eV). The effective masses of the abrupt interfaces are found to vary strongly with stoichiometry. Intriguingly, charge analysis reveals two-dimensional electron or hole gas regions with ultra-high densities on the order of $10^{14}$ cm$^{-2}$, with distinct spatial localization on either side of the interface. Band alignments show type-I and type-II band offsets tunable by interfacial composition. Further analysis of the band alignments reveals that the diamond valence bands consistently lie above the cBN valence bands by $0.25-2.1$ eV. Interestingly, the interface termination type switches the relative conduction band position of diamond relative to the cBN conduction band, exhibiting a type-I to type-II band alignment transition...

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Cody L. Milne, Hector Gomez, Adway Gupta, A. Glen Birdwell, Sergey Rudin, Elias J. Garratt, Bradford B. Pate, Tony G. Ivanov, Arunima K. Singh, Mahesh R. Neupane. 2025-10-16. Interface Structure and Electronic Properties in Cubic Boron Nitride - Diamond Heterostructures. https://arxiv.org/abs/2508.02606

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