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Title: Moiré band model and band gaps of graphene on hexagonal boron nitride

Authors:
; ; ; ; ;
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1377667
Grant/Contract Number:
FG02-ER45118
Resource Type:
Journal Article: Publisher's Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 96; Journal Issue: 8; Related Information: CHORUS Timestamp: 2017-08-30 10:39:15; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society
Country of Publication:
United States
Language:
English

Citation Formats

Jung, Jeil, Laksono, Evan, DaSilva, Ashley M., MacDonald, Allan H., Mucha-Kruczyński, Marcin, and Adam, Shaffique. Moiré band model and band gaps of graphene on hexagonal boron nitride. United States: N. p., 2017. Web. doi:10.1103/PhysRevB.96.085442.
Jung, Jeil, Laksono, Evan, DaSilva, Ashley M., MacDonald, Allan H., Mucha-Kruczyński, Marcin, & Adam, Shaffique. Moiré band model and band gaps of graphene on hexagonal boron nitride. United States. doi:10.1103/PhysRevB.96.085442.
Jung, Jeil, Laksono, Evan, DaSilva, Ashley M., MacDonald, Allan H., Mucha-Kruczyński, Marcin, and Adam, Shaffique. 2017. "Moiré band model and band gaps of graphene on hexagonal boron nitride". United States. doi:10.1103/PhysRevB.96.085442.
@article{osti_1377667,
title = {Moiré band model and band gaps of graphene on hexagonal boron nitride},
author = {Jung, Jeil and Laksono, Evan and DaSilva, Ashley M. and MacDonald, Allan H. and Mucha-Kruczyński, Marcin and Adam, Shaffique},
abstractNote = {},
doi = {10.1103/PhysRevB.96.085442},
journal = {Physical Review B},
number = 8,
volume = 96,
place = {United States},
year = 2017,
month = 8
}

Journal Article:
Free Publicly Available Full Text
This content will become publicly available on August 30, 2018
Publisher's Accepted Manuscript

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  • The paper presents the results of ab initio study of the opportunities for tuning the band structure, magnetic and transport properties of zigzag graphene nanoribbon (8-ZGNR) on hexagonal boron nitride (h-BN(0001)) semiconductor heterostructure by transverse electric field (E{sub ext}). This study was performed within the framework of the density functional theory (DFT) using Grimme's (DFT-D2) scheme. We established the critical values of E{sub ext} for the 8-ZGNR/h-BN(0001) heterostructure, thereby providing for semiconductor-halfmetal transition in one of electron spin configurations. This study also showed that the degeneration in energy of the localized edge states is removed when E{sub ext} is applied.more » In ZGNR/h-BN (0001) heterostructure, value of the splitting energy was higher than one in ZGNRs without substrate. We determined the effect of low E{sub ext} applied to the 8-ZGNR/h-BN (0001) semiconductor heterostructure on the preserved local magnetic moment (LMM) (0.3μ{sub B}) of edge carbon atoms. The transport properties of the 8-ZGNR/h-BN(0001) semiconductor heterostructure can be controlled using E{sub ext}. In particular, at a critical value of the positive potential, the electron mobility can increase to 7× 10{sup 5} cm{sup 2}/V s or remain at zero in the spin-up and spin-down electron subsystems, respectively. We established that magnetic moments (MMs), band gaps, and carrier mobility can be altered using E{sub ext}. These abilities enable the use of 8-ZGNR/h-BN(0001) semiconductor heterostructure in spintronics.« less
  • The spatial dependence of the van der Waals (vdW) energy between graphene and hexagonal boron-nitride (h-BN) is investigated using atomistic simulations. The van der Waals energy between graphene and h-BN shows a hexagonal superlattice structure identical to the observed Moiré pattern in the local density of states, which depends on the lattice mismatch and misorientation angle between graphene and h-BN. Our results provide atomistic features of the weak van der Waals interaction between graphene and BN which are in agreement with experiment and provide an analytical expression for the size of the spatial variation of the weak van der Waalsmore » interaction. We also found that the A-B-lattice symmetry of graphene is broken along the armchair direction.« less
  • Large area chemical vapor deposited graphene and hexagonal boron nitride was used to fabricate graphene–hexagonal boron nitride–graphene symmetric field effect transistors. Gate control of the tunneling characteristics is observed similar to previously reported results for exfoliated graphene–hexagonal boron nitride–graphene devices. Density-of-states features are observed in the tunneling characteristics of the devices, although without large resonant peaks that would arise from lateral momentum conservation. The lack of distinct resonant behavior is attributed to disorder in the devices, and a possible source of the disorder is discussed.
  • A tunneling rectifier prepared from vertically stacked two-dimensional (2D) materials composed of chemically doped graphene electrodes and hexagonal boron nitride (h-BN) tunneling barrier was demonstrated. The asymmetric chemical doping to graphene with linear dispersion property induces rectifying behavior effectively, by facilitating Fowler-Nordheim tunneling at high forward biases. It results in excellent diode performances of a hetero-structured graphene/h-BN/graphene tunneling diode, with an asymmetric factor exceeding 1000, a nonlinearity of ∼40, and a peak sensitivity of ∼12 V{sup −1}, which are superior to contending metal-insulator-metal diodes, showing great potential for future flexible and transparent electronic devices.