|Institute of Physics, VAST | Center for Theoretical Physics | Center for Computational Physics|
39th National Conference on Theoretical Physics (NCTP-39)
Hội nghị Vật lý lý thuyết toàn quốc lần thứ 39
Buôn Ma Thuột, 28-31/07/2014
O.11 -- Oral, NCTP-39
Date: Tuesday, 29-07-2014>
Time: 14h40 - 15h00>
Half-metallicity in hybrid Boron-Nitride/Graphene nanoribbon with 5-8-5 topological line defect
Tran Nguyen Lan(1,2), Le Bin Ho(1), Tran Hoang Hai(1)
(1) Ho Chi Minh City Institute of Physics VAST, Ho Chi Minh City, Vietnam. (2) The Graduate University for Advanced Studies, Okazaki 444-8585, Japan.
The standard spin-polarized density functional theory calculations have been carried out to study the electronic and magnetic properties of hybrid zigzag boron-nitride/graphene nanoribbons (ZBNCNRs) having B-pair and N-pair line defect at heterojunctions. Our calculation has shown that in contrast to pristine ZBNCNRs, the defective ZBNCNRs exhibit diverse electronics and magnetic properties. It is interesting to find that the defective ZBNCNRs behave as the antiferromagnetic half-semiconductor without regarding the width of graphene section. In the presence of an external electric field, the defective ZBNCNRs exhibit the half-metallic behavior in a certain range of field. The transitions between half-metal <-> metal and half-metal <-> semiconductor have been observed. Band structure, spin density, and charge density have been analyzed in order to understand the calculated results.
Presenter: Le Bin Ho