Nitrogen-vacancy diamond sensor: novel diamond surfaces from ab initio simulations
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Prospective Article
Nitrogen-vacancy diamond sensor: novel diamond surfaces from ab initio simulations Jyh-Pin Chou, Institute for Solid State Physics and Optics, Wigner Research Centre for Physics, Hungarian Academy of Sciences, Budapest, POB 49, H-1525, Hungary Adam Gali, Institute for Solid State Physics and Optics, Wigner Research Centre for Physics, Hungarian Academy of Sciences, Budapest, POB 49, H-1525, Hungary; Department of Atomic Physics, Budapest University of Technology and Economics, Budafoki út 8, H-1111, Budapest, Hungary Address all correspondence to Adam Gali at [email protected] (Received 19 June 2017; accepted 15 August 2017)
Abstract The great properties of the paramagnetic nitrogen-vacancy (NV) color center in diamond predestine it for nanoscale sensor applications; however, these properties are often compromised when NV centers reside near diamond surface for sensing. Here we show in a mini review that first-principles calculations can characterize diamond surfaces and predict the ideal surface terminators to host NV sensors. We discuss technical issues on the modeling of NV centers close to diamond surfaces, and results on the most employed diamond (100) and the most promising (111) surfaces with various terminators involving hydrogen, oxygen, fluorine, and nitrogen are presented.
Introduction Paramagnetic optically active centers in solids are of prime importance in an increasing range of applications, particularly in nanosensing technology and quantum information processes.[1,2] The spins associated with color centers are exquisitely sensitive to the environment perturbations and the external fields that drive them. Thus, these paramagnetic color centers are utilized as fluorescent probes for sensing technology and biologic imaging.[3–6] The environmental noise induces two kinds of changes to the spin quantum state: (1) Spin relaxation, which is also called longitudinal relaxation or T1 (spin–lattice relaxation time) process. It refers to the change of the longitudinal component of the spin. (2) Spin dephasing, which is also called transverse relaxation or T2 (spin coherence time) process. It refers to the transverse components of the spin magnetization vector. The spin quantum decoherence induced by random noises from the surroundings (electron and nuclear spins in the lattice) is therefore utilized to reveal the environmental information. The negatively charged nitrogen-vacancy (NV) color center in diamond, denoted as NV(−), is a prominent candidate that possesses both long longitudinal and transverse relaxation times under ambient conditions.[7–9] As a nanoscale sensing, NV centers can sensitively detect paramagnetic and nuclear spins in its vicinity by using T1 and T2 AC sensing magnetometry scheme.[10] The spin–lattice T1 time of near-surface NV was employed to sense paramagnetic ions (e.g., Gd3+, Mn2+, and O2)[11] and magnetic Johnson noise,[12] while the spin coherence T2 time of near-surface NV was sensitive to the kHz fluctuations induced by nuclear spins, such as 1H, 19F, 31P,[
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