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Density-functional-theory calculations of structural and electronic properties of vacancies in monolayer hexagonal boron nitride (h-BN)

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Abstract We have carried out the density functional theory calculations of vacancies in monolayer h-BN. We model five configurations, two configurations of monovacancies ( V B and V N )… Click to show full abstract

Abstract We have carried out the density functional theory calculations of vacancies in monolayer h-BN. We model five configurations, two configurations of monovacancies ( V B and V N ) and three configurations ( V B B , V N N , and V B N ) of divacancies. In the case of monovacancies, we find that V B and V N form a C3V symmetry. In the divacancy case, we find that V N N produces a heart-like configuration having two pentagons and leaving two dangling bonds, while V B B leaves four dangling bonds. As for V B N , it produces two pentagons and has no dangling bond. The calculated formation energies of V B , V N , V B B , V N N , and V B N are 11.65 eV, 12.05 eV, 17.59 eV, 22.32 eV, and 16.89 eV, respectively. These energies show that V B is more stable than V N , while V B B is more stable than V N N . We conclude that the N-rich h-BN sheet is energetically more favorable to be formed rather than the B-rich one. However, the most stable configuration of the divacancies belongs to V B N compensating from the absence of the dangling bond, which obeys the dangling-bond-counting-model. Furthermore, we calculate band structures of the most stable mono- and divacancies. We find that monovacancy somewhat changes the electronic structure, shown by localized states near the Fermi level, while the divacancy produces two new states above the Fermi level.

Keywords: vacancies monolayer; theory calculations; density functional; dangling bond; functional theory

Journal Title: Computational Condensed Matter
Year Published: 2019

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