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DFT study of anisotropy effects on the electronic properties of diamond nanowires with nitrogen-vacancy center

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Abstract

In the development of quantum computing and communications, improvements in materials capable of single photon emission are of great importance. Advances in single photon emission have been achieved experimentally by introducing nitrogen-vacancy (N-V) centers on diamond nanostructures. However, theoretical modeling of the anisotropic effects on the electronic properties of these materials is almost nonexistent. In this study, the electronic band structure and density of states of diamond nanowires with N-V defects were analyzed through first principles approach using the density functional theory and the supercell scheme. The nanowires were modeled on two growth directions [001] and [111]. All surface dangling bonds were passivated with hydrogen (H) atoms. The results show that the N-V introduces multiple trap states within the energy band gap of the diamond nanowire. The energy difference between these states is influenced by the growth direction of the nanowires, which could contribute to the emission of photons with different wavelengths. The presence of these trap states could reduce the recombination rate between the conduction and the valence band, thus favoring the single photon emission.

Diamond nanowires with nitrogen-vacancy centerᅟ

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Acknowledgments

This work was partially supported by multidisciplinary projects: IPN2016-1770 and IPN2016-1771 from Instituto Politécnico Nacional.

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  1. Instituto Politécnico Nacional, ESIME Culhuacán, Av. Santa Ana 1000, 04430, Ciudad de México, Mexico

    Jesús Ramírez Solano, Alejandro Trejo Baños, Álvaro Miranda Durán, Eliel Carvajal Quiroz & Miguel Cruz Irisson

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  1. Jesús Ramírez Solano
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  2. Alejandro Trejo Baños
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Correspondence to Alejandro Trejo Baños.

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Solano, J.R., Baños, A.T., Durán, Á.M. et al. DFT study of anisotropy effects on the electronic properties of diamond nanowires with nitrogen-vacancy center. J Mol Model 23, 292 (2017). https://doi.org/10.1007/s00894-017-3462-1

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