Influence of phosphorus donor on the NV center in diamond: A first-principles study

Zou, Diwei; Shen, Shengnan; Li, Lijie; Wang, Qijun; Liang, Kang; Chen, Liwei; Wu, Gai; Shen, Wei

doi:10.1016/j.physb.2023.415614

Cited by 2 publications

(3 citation statements)

References 78 publications

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“…From the structure of N as a cluster state, Dai Ying et al [15] constructed some P-B co-doped structures containing two P atoms and one B atom as shown in Figure 3. Although the minimum concentration of doping was used in (3 × 3 × 3), the doping concentration was as high as 278 ppm.…”

Section: P-b Co-doped Diamondmentioning

confidence: 99%

“…To enhance the conductivity of phosphorus-doped diamond, Hu et al, endeavored to introduce boron (B) atoms as compensatory dopants, demonstrating that the conductivity of P-B co-doped diamond surpasses that of P-doped diamond [14]. Recently, the researchers studied the effect of P as a donor impurity on the N-V (nitrogen-vacancy) center and found that P doping can effectively improve the stability of the NV color center [15]. Zhang et al, used B, P, and S atoms to dope diamond to optimize the activation energy of ions on the surface of the hydrogen-terminated diamond [16].…”

Section: Introductionmentioning

confidence: 99%

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First-Principles Calculations of P-B Co-Doped Cluster N-Type Diamond

Lan,

Yang,

Yang

et al. 2024

Crystals

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To achieve n-type doping in diamond, extensive investigations employing first principles have been conducted on various models of phosphorus doping and boron–phosphorus co-doping. The primary focus of this study is to comprehensively analyze the formation energy, band structure, density of states, and ionization energy of these structures. It is observed that within a diamond structure solely composed of phosphorus atoms, the formation energy of an individual carbon atom is excessively high. However, the P-V complex substitutes 2 of the 216 carbon atoms, leading to the transformation of diamond from an insulator to a p-type semiconductor. Upon examining the P-B co-doped structure, it is revealed that the doped impurities exhibit a tendency to form more stable cluster configurations. As the separation between the individually doped atoms and the cluster impurity structure increases, the overall stability of the structure diminishes, consequently resulting in an elevation of the ionization energy. Examination of the electronic density of states indicates that the contribution of B atoms to the impurity level is negligible in the case of P-B doping.

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Section: P-b Co-doped Diamondmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

First-Principles Calculations of P-B Co-Doped Cluster N-Type Diamond

Lan,

Yang,

Yang

et al. 2024

Crystals

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“…This direct-tunneling formalism implies greater charge-state stability for NV À in the presence of donors with donor levels far from the NV À to NV 0 charge-transition level so that phosphorus donors would result in greater charge-state stability of the NV À than nitrogen donors, as verified independently by first-principles calculations. 79 The works of Henry and Lang 5,7 and of Marcus 5,8 can help elucidate a mechanism for the tunneling process. In those papers, a large lattice vibration or fluctuations of nuclear coordinates were proposed to account for nonradiative capture or electron transfer.…”

Section: A Carrier Capturementioning

confidence: 99%

Investigating the initialization and readout of relative populations of NV− and NV0 defects in diamond

Kuate Defo,

Richardson

2024

Journal of Applied Physics

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The static electric dipole–dipole coupling between donor–acceptor pairs (DAPs) in wide-bandgap semiconductors has recently emerged as a means of realizing a quantum science platform through optically controllable, long-range interactions between defects in the solid state. In this work, we generalize DAPs to consider arbitrary dopant populations and demonstrate that the charge of the NV center in diamond is well suited for quantum science. Explicitly, we leverage experimental results [see Z. Yuan et al., PRR 2, 033263 (2020)] to show that shallow NV centers can be efficiently initialized to a given relative population of the negative and neutral charge states and that modulating the surface termination would allow for control of the timescale over which the initialization and subsequent computations would occur. Furthermore, we argue that the observation of electroluminescence from the neutral charge state of the NV center [see N. Mizuochi et al., Nat. Photon. 6, 299 (2012)], but not from the negative charge state, implies the ability to interface with the NV center’s charge in a manner analogous to the spin interface enabled by the spin-state dependent fluorescence of the NV center.

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Influence of phosphorus donor on the NV center in diamond: A first-principles study

Cited by 2 publications

References 78 publications

First-Principles Calculations of P-B Co-Doped Cluster N-Type Diamond

First-Principles Calculations of P-B Co-Doped Cluster N-Type Diamond

Investigating the initialization and readout of relative populations of NV− and NV0 defects in diamond

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