Abstract
The electronic structure of graphene with a nitrogen impurity has been studied based on the model of tight binding using exchange-correlation potentials in the density-functional theory. Wave functions of 2s and 2p states of neutral noninteracting carbon atoms have been chosen as the basis. When studying the matrix elements of the Hamiltonian, the first three coordination shells have been taken into account. It has been established that the hybridization of electron-energy bands leads to the splitting of the electron energy spectrum near the Fermi level. Due to the overlap of the energy bands, the arising gap behaves as a quasi-gap, in which the density of the electron levels is much lower than in the rest of the spectrum. It has been established that the conductivity of graphene decreases with increasing nitrogen concentration. Since the increase in the nitrogen concentration leads to an increase in the density of states at the Fermi level, the decrease in the conductivity is due to a sharper decrease in the time of relaxation of the electron sates.
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Original Russian Text © S.P. Repetskii, I.G. Vyshivanaya, V.A. Skotnikov, A.A. Yatsenyuk, 2015, published in Fizika Metallov i Metallovedenie, 2015, Vol. 116, No. 4, pp. 356–360.
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Repetskii, S.P., Vyshivanaya, I.G., Skotnikov, V.A. et al. Energy spectrum and electrical conductivity of graphene with a nitrogen impurity. Phys. Metals Metallogr. 116, 336–340 (2015). https://doi.org/10.1134/S0031918X15040146
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DOI: https://doi.org/10.1134/S0031918X15040146