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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) 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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