The diamond NV-center transition energies in the vicinity of an intrinsic stacking fault

Abstract

The negatively charged nitrogen vacancy (NV−) center in a diamond is a nanometer-sized defect with very sensitive properties that can be manipulated, for example, for single-molecule photoluminescence and nuclear magnetic resonance sensing, as a single photon source for quantum cryptography and as a qubit in room temperature quantum computing. To have a minimal perturbation of its properties, it is important to isolate the NV-center from other defects. One type of the extended defects that can be common in diamonds is the intrinsic stacking fault (ISF) associated with dislocations. In this work, we use density functional theory simulations to investigate how the distance between the NV− center and an ISF affects its properties, including the transition energies, spin density, and energy eigenvalues in the Kohn–Sham bandgap. We have found that the NV-center properties are only slightly perturbed when placed in the vicinity of an ISF. Even for an interdistance of only 3.8 Å between the NV-center and the ISF, the decrease in its zero phonon line (ZPL) energy is less than 6.8%. To more significantly perturb the ZPL, the NV-center has to be placed inside the stacking fault glide plane (11.3% decrease). The changes in ZPL are in the majority of cases lower than the bulk value, which can be used to guide experimental observations. We find that the NV-center is only weakly interacting with ISFs, which in addition to a small bulk conversion depth of 5 Å to a diamond surface is important for their technological use.

Controlling Single‐Photon Emission with Ultrathin Transdimensional Plasmonic Films

“…This graph is obtained from Equation (3) with Green tensor Equation (4) approximated by the first term of Equation (7) averaged over the three dipole orientations and normalized by the free‐space spontaneous emission rate Γ 0 . The DE transition frequency ω A is taken to be 1.81 eV consistent with what was reported recently from the density functional theory simulations for the zero‐phonon line transition of the NV‐center in diamond, [ 61 ] with all other parameters being essentially representative of the ultrathin TiN film as reported earlier. [ 14 ] Comparing the (a) and (b) panels in Figure 1, it can be seen that the fast increase followed by the drop‐off of the DE spontaneous emission rate at $$d<10$$ nm originates from the DE coupling to the split‐off plasma mode of the lowest out‐of‐plane momentum which is present in there for $$10\gtrsim d\gtrsim 5$$ nm.…”

“…Using the nanodiamond nitrogen-vacancy (NV) center [60,61] near the TiN film surface as a prototype coupled "DE-TD film" system, [14] we compute the spontaneous and stimulated emission intensity profiles as functions of the excitation frequency and film thickness, followed by the intensity correlation function analysis to explore the photon antibunching effect. Transition metal nitrides have emerged as a new class of materials with great promise to substitute noble metals such as gold and silver, [62] which have exceptional plasmonic properties but relatively low melting temperatures making them incompatible with semiconductor fabrication technologies.…”

Controlling Single-Photon Emission with Ultrathin Transdimensional Plasmonic Films

“…The overall film thickness effect on the intensity correlation function is to increase its positive slope with thickness reduction and thus to improve the photon antibunching and related (nonclassical) sub-Poissonian photon counting statistics. 61 Knowledge of these features is advantageous for solid-state single-photon source device engineering 45 and overall for the development of the 60 with all other parameters being essentially representative of the ultrathin TiN film as reported earlier. 14 Comparing the (a) and (b) panels, it can be clearly seen that the fast increase followed by the drop-off of the DE spontaneous emission rate at d < 10 nm originates from the DE coupling to the split-off plasma mode of the lowest out-of-plane momentum which is present in there for 10 d 5 nm.…”

“…Using the nanodiamond nitrogen-vacancy (NV) center 59,60 near the TiN film surface as a prototype coupled 'DE-TD film' system, 14 we compute the spontaneous and stimulated emission intensity profiles as functions of the excitation frequency and film thickness, followed by the intensity correlation function analysis to explore the photon antibunching effect.…”

Deterministic nanoscale quantum spin-defect implantation and diffraction strain imaging

“…Crystallographic features such as stacking faults, twin boundaries, glide planes, and grain boundaries result in locally varied strain profiles and reduced lattice symmetries which play a significant role in the local electrostatic environment around quantum point defects. These features can often adversely affect the properties of the quantum system, but potentially also present a unique opportunity to serve as a means of tuning optical properties, addressability, and protect coherence [12,25,26]. Furthermore, the relevant 1 m m  length scale of these spin-defect/crystal-defect systems makes it difficult to discern the exact origin of the local distortions.…”