Monolayer Cubic Boron Nitride Terminated Diamond (111) Surfaces for Quantum Sensing and Electron Emission Applications

Abstract

Monolayer cubic boron (B) nitride (N) terminated diamond (111) surfaces are proposed and investigated using density functional theory. The carbon (C)–N–B-terminated diamond (111) surface with a monolayer coverage of hydrogen and the C–N–B-terminated diamond (111) surface with a monolayer coverage of fluorine [named C–N–B–F-terminated (111) surface] have positive electron affinities (PEAs) with no inter-band gap states and nearly perfect alignment of nitrogen vacancy (NV). Thus, they could potentially be applied in NV-based quantum sensors. The C–B–N-terminated diamond (111) surface with a monolayer coverage of hydrogen [named C–B–N–H-terminated (111) surface], which has negative EAs (NEAs) and an adsorption energy of −3.51 eV, could potentially be employed in electron emission devices. Specifically, C–N–B–F- and C–B–N–H-terminated diamond (111) surfaces have the largest PEA (4.48 eV) and NEA (−4.00 eV), respectively, of any reported diamond surfaces. We also propose a formalism to construct multiple dipole structures on diamond surfaces to yield extremely large EAs.

Electronic, Tensile, and Sliding Characteristics of the C/Ti Interface: A First-Principles Study

“…When γ is negative, it indicates that the interface can be formed spontaneously under the current condition. γ is formulated as follows: 28,29 = + W Surface(Ti) Surface(C) ad (5) where 1) and C(II)) are transferred to the interface but closer to the side of the C(111) surface, indicating that the attraction of C atoms to electrons is stronger than that of Ti atoms. Figure 4c shows the Δρ value of the 4th-C(111)/Ti(112̅ 0) interface.…”

“…At present, first-principles have become an important method to study the surface, interface, and doping properties of diamond (or a-C). − Jia et al calculated the transport properties of Ti on the diamond (100) surface by first-principles. It was discovered that when the content of Ti atoms is low, Ti atoms preferentially adsorb on C–C dimers, but when the content of Ti atoms increases, Ti atoms adsorb in the gap of C–C dimers.…”

A review of surface functionalisation of diamond for thermionic emission applications

“…Recently a Chinese group has reported DFT calculations for monolayers of cubic boron nitride, with either the B or N layer outermost, on (111) diamond [139]. They investigated the effect of further terminating these NB or BN surfaces with H and F. The NBH-and NBF-terminated diamond both had positive EAs with no in-bandgap states.…”

Recent Advances on Thermally Conductive Adhesive in Electronic Packaging: A Review

“…Electronic devices require better thermal management to match the rising demand for BN and epoxy mixed composites. The hexagonal form of BN (h-BN) [ 52 ] is comparable to graphite, the cubic form (c-BN) is like diamond [ 53 ], and the amorphous form (a-BN) is similar to amorphous carbon [ 54 ]. Several BN/epoxy composites have been created.…”