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We present results of simulations of the energetics and dynamics involved in the realization of the NV (nitrogen-vacancy) center in diamond. We use the self-consistent charge-density functional tight-binding approximation and show that when the nitrogen resides on a single substitutional site, it fails to attract a vacancy, hence no NV center can be formed. However, if it occupies a split interstitial site and two vacancies reside on the second or third neighbor sites, an NV center will form following annealing at temperatures as low as 300°C and 650°C, respectively. These results provide guidelines to experimentalists on how to increase the efficiency of NV formation in diamond.
It is well known that diffusion of deuterium in boron-doped diamond results in the passivation of boron acceptors with the formation of (B,D) complexes. In this work, we show that deuteration of boron-doped diamond can induce a p-type to n-type conversion under certain conditions. The n-type conductivity is governed by the ionization of shallow donors with a ionization energy of 0.34 eV. This is well below the lowest ionization energy of donors found up to now in diamond (0.6 eV for phosphorus donors). The electrical conductivity and the electron mobility can be as high as 6 S/cm and 430 cm2/Vs at 300 K. The reversibility of the effect under thermal annealing and the necessity of excess deuterium to trigger the n-type conductivity suggest that deuterium is involved in the formation of the shallow donors. The present status concerning the understanding of their origin is discussed. In addition, we have found that, contrary to previous conclusions, deuterium can diffuse in type Ib diamond. The conditions where this diffusion is observed are presented.
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