Abstract
We report an ab initio study of the effect of rippling on the structural and electronic properties of the hexagonal Boron Nitride (hBN) and graphene two-dimensional (2D) layers and heterostructures created by placing these layers on the Hydrogen-terminated (H-) diamond (100) surface. Surprisingly, in graphene, rippling does not open a band gap at the Dirac point but does cause the Dirac cone to be shifted and distorted. For the 2D/H-diamond (100) heterostructures, a combined sampling and a clustering approach were used to find the most favorable alignment of the 2D layers. Heterostructures with rippled layers were found to be the most stable. A larger charge transfer was observed in the heterostructures with rippled hBN (graphene) than their planner counterparts. Band offset analysis indicates a Type-II band alignment for both the wavy and planar heterostructures, with the corrugated structure having stronger hole confinement due to the larger valence band offset between the hBN layer and the H-diamond (100) surface.Graphic abstract
Highlights
Diamond has immense potential as a wide bandgap semiconductor for use in next-generation high-frequency and highpower electronics, owing to its high hole mobility along with its high thermal conductivity and breakdown field [1]
Since the lowest unoccupied molecular orbitals (LUMO) of these adsorbates lie below the valance band edge of the H-diamond (100) surface, the charge equilibrium at the interface leads to the charge transfer from diamond to the adsorbates
In an earlier work [10], we reported that a sheet of hexagonal Boron Nitride (hBN) or graphene interfaced with the H-diamond (100) surface—the technologically relevant surface for diamond-based electronic Journal of Materials Research 2021 www.mrs.org/jmr devices—could act as a protective layer that preserves the p-type bulk-like conductivity in the H-diamond (100) surface
Summary
Diamond has immense potential as a wide bandgap semiconductor for use in next-generation high-frequency and highpower electronics, owing to its high hole mobility along with its high thermal conductivity and breakdown field [1]. One promising strategy to overcome this challenge is to surface transfer dope diamond. In this technique, hydrogen-terminated diamond (H-diamond) (100) surface is allowed to interface with the adsorbates such as NO2, NO, O 2, etc. Since the lowest unoccupied molecular orbitals (LUMO) of these adsorbates lie below the valance band edge of the H-diamond (100) surface, the charge equilibrium at the interface leads to the charge transfer from diamond to the adsorbates. This charge transfer process results in the formation of a thin, highly conductive hole layer in the diamond surface. Doping densities achieved through this approach have been reported in the range of 10–14 to 1 0–12 cm−3, making surface transfer doping a viable solution for creating diamond-based FET devices [4]
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