Title | : | Density-functional-theory calculations of structural and electronic properties of vacancies in monolayer hexagonal boron nitride (h-BN) |
Author | : |
WARDAH AMALIA (1) Prof. Drs. Pekik Nurwantoro, M.S., Ph.D. (2) Prof. Sholihun, S.Si., M.Sc., Ph.D.Sc. (3) |
Date | : | 0 2019 |
Keyword | : | Formation energy,B-N vacancies ,Electronic structure Formation energy,B-N vacancies ,Electronic structure |
Abstract | : | We have carried out the density functional theory calculations of vacancies in monolayer h-BN. We model five configurations, two configurations of monovacancies ( and ) and three configurations (, , and ) of divacancies. In the case of monovacancies, we find that and form a C3V symmetry. In the divacancy case, we find that produces a heart-like configuration having two pentagons and leaving two dangling bonds, while leaves four dangling bonds. As for , it produces two pentagons and has no dangling bond. The calculated formation energies of , and are 11.65?eV, 12.05?eV, 17.59?eV, 22.32?eV, and 16.89?eV, respectively. These energies show that is more stable than , while is more stable than . 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 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. |
Group of Knowledge | : | Fisika |
Original Language | : | English |
Level | : | Internasional |
Status | : |
Published
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Density-functional-theory calculations of structural and electronic properties of vacancies in monolayer hexagonal boron nitride (h-BN).pdf
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