Oxygenated (113) diamond surface for nitrogen-vacancy quantum sensors with preferential alignment and long coherence time from first principles

Abstract

Shallow nitrogen-vacancy (NV) center in diamond is promising in quantum sensing applications however its sensitivity has been limited by surface terminators and defects. There is an immediate quest to find suitable diamond surfaces for NV sensors. In this work, the surface terminators of (113) diamond to host shallow NV centers are studied by means of first principles calculations. Results indicate that complete oxygen termination of (113) diamond creates positive electron affinity with neither strain on the surface nor in-gap levels. This is a very surprising result as the commonly employed oxygenated (001) diamond surface is often defective due to the disorder created by the strain of ether groups at the surface that seriously undermine the coherence properties of the shallow NV centers. The special atomic configurations on (113) diamond surface are favorable for oxygen bonding, in contrast to (001) and (111) diamond surfaces. These simulations imply that oxygenated diamond (113) surface can be produced by conventional diamond chemical vapor deposition growth. Combining this with the ~73% preferential alignment of as-grown NV centers in (113) oriented diamond, oxygenated (113) diamond is presently supposed to be the most prospective host for NV quantum sensors.

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References in corpus (17)

• Nanometer scale quantum thermometry in a living cell
• Sensing electric fields using single diamond spins
• Structure, Stability, Edge States and Aromaticity of Graphene Ribbons
• Scalable quantum register based on coupled electron spins in a room temperature solid
• Coherent coupling of a superconducting flux-qubit to an electron spin ensemble in diamond
• Coherence of Nitrogen-Vacancy Electronic Spin Ensembles in Diamond
• Towards a large-scale quantum simulator on diamond surface at room temperature
• Conversion of neutral nitrogen-vacancy centers to negatively-charged nitrogen-vacancy centers through selective oxidation
• Spin Properties of Very Shallow Nitrogen Vacancy Defects in Diamond
• Fabrication of Diamond Nanowires for Quantum Information Processing Applications
• Perfect alignment and preferential orientation of nitrogen-vacancy centers during CVD growth of diamond on (111) surfaces
• Production of oriented nitrogen-vacancy color centers in synthetic diamond
• Perfect preferential orientation of nitrogen-vacancy defects in a synthetic diamond sample
• Enhanced metrology using preferential orientation of nitrogen-vacancy centers in diamond
• Structure and stability of graphene nanoribbons in oxygen, carbon dioxide, water, and ammonia
• Photonic nano-structures on (111) oriented diamond
• Sidebands in Optically Detected Magnetic Resonance Signals of Nitrogen Vacancy Centers in Diamond

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• Optimum surface-passivation schemes for near-surface spin defects in silicon carbide
• Assessing the potential of perfect screw dislocations in SiC for solid-state quantum technologies
• Robust Aluminum Nitride Passivation of Silicon Carbide with Near-Surface Quantum Emitters for Quantum Computing and Sensing Applications