Theoretical study of vacancies and adatoms in white graphene |
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Authors: | A. A. Kuzubov M. V. Serzhantova A. S. Fedorov F. N. Tomilin T. A. Kozhevnikova |
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Affiliation: | 1.Siberian Federal University,Krasnoyarsk,Russia;2.Siberian State Technological University,Krasnoyarsk,Russia;3.Kirensky Institute of Physics, Siberian Branch,Russian Academy of Sciences,Akademgorodok, Krasnoyarsk,Russia;4.Siberian State Aerospace University,Krasnoyarsk,Russia |
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Abstract: | The stability of the B and N atomic vacancies and divacancies in an h-BN monolayer deformed by 2 and 4% along one of the axes has been investigated. It has been established that the N atomic vacancies are most stable; their concentration is insignificant and does not affect the properties of white graphene. The number of vacancies depends on the mobility of N and B atoms on the layer surface; therefore, the probability of recombination with the vacancies has been estimated. It has been revealed that the energy barrier for the migration of the B and N adatoms is about 0.23 and 1.23 eV, respectively. In view of such a low barrier for the B adatom, this type of adatoms will quite rapidly move over the surface and recombine with vacancies, in contrast to the N adatoms. Therefore, only nitrogen atom vacancies can exist in the h-BN monolayer grown by the methods, where the adatoms could possibly appear on the surface. |
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