Electronic properties of graphene on the C-decorated Si(111) surface: An ab initio study

Liu, J.; He, Chaoyu; Wang, W.; Jiao, Na; Zhang, C.X.; Sun, L. Z.

doi:10.1016/j.cap.2013.05.012

Cited by 2 publications

(2 citation statements)

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“…In our present work, we take a Mn-doped BN sheet system as an example to investigate the influence of the substrate on its spin switch. In previous work, we found that graphene adsorbed on an ideal clean Si(111) surface tends to induce 2 × 1 Si(111) reconstruction. Considering the analogue characteristics of graphene and the BN sheet, we choose the 2 × 1 reconstructed Si(111) surface as the substrate.…”

Section: Results and Discussionmentioning

confidence: 91%

“…The vacuum layer in our models is set to be larger than 12 Å to avoid the interactions between the adjacent images. The parameters of the optimized 2 × 1 reconstructed Si(111) surface can be found in ref . Considering the difference in lattice constants, the 6 × 6 Mn–BN supercell is adopted to match the 4 × 2 supercell of the 2 × 1 reconstructed Si(111) surface.…”

Section: Results and Discussionmentioning

confidence: 99%

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Spin Switch of the Transition-Metal-Doped Boron Nitride Sheet through H/F Chemical Decoration

Jiao

Zhang

et al. 2014

J. Phys. Chem. C

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The effect of H/F chemical decoration on the spin switch of a single 3d transition-metal (TM = Mn, Fe, Co) doped boron nitride (BN) sheet is systematically studied using density functional theory plus Hubbard U (DFT+U). It is found that the ground spin state of a TM embedded in a BN sheet is sensitive to the value of the on-site Coulomb energy. Interestingly, we find that the spin of the Fe−BN system is switched from "spin ON (S = 5/2)" to "spin OFF (S = 0)" for H decoration and from "spin high (S = 2)" to "spin low (S = 1/2)" for H-decorated Mn−BN and Fdecorated Co−BN systems. Such spin state switching can open a new route to realize the applications of TM-doped BN for spintronics and quantum information.

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Section: Results and Discussionmentioning

confidence: 91%

Section: Results and Discussionmentioning

confidence: 99%