Theoretical investigation of charge transfer between the NV− center in diamond and substitutional N and P.

Autor: Kuate Defo, Rodrick, Zhang, Xingyu, Richardson, Steven L., Kaxiras, Efthimios
Předmět:
Zdroj: Journal of Applied Physics; 10/21/2021, Vol. 130 Issue 15, p1-7, 7p
Abstrakt: The nitrogen-vacancy (N V) lattice defect in diamond, consisting of an N substitutional atom and an adjacent C vacancy, is commonly observed in two charge states, negative (N V −) and neutral (N V 0). The N V − defect exhibits spin state-dependent fluorescence and is, therefore, amenable to optical methods for spin-state readout, while the N V 0 is not. Hence, the N V − defect is much more useful for quantum sensing and quantum information processing. However, only N V 0 electroluminescence has been observed, even from centers showing N V − in photoluminescence. In the present work, we use first-principles electronic structure calculations to determine adiabatic charge transition levels for the conversion of N V − to N V 0 in the presence of substitutional N or P impurities, which provide the charge of the N V − center. We find that the adiabatic charge transition levels in the presence of such impurities lie at energies close to or lower than the zero-phonon line of the N V − center and that these energies only decrease as the concentration of N donors increases. This work, therefore, elucidates the absence of observed electroluminescence from the N V − and proposes a path toward observation of the phenomenon. [ABSTRACT FROM AUTHOR]
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