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Title: Tuning the band structure, magnetic and transport properties of the zigzag graphene nanoribbons/hexagonal boron nitride heterostructures by transverse electric field

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. 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,more » 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
Authors:
; ; ;  [1] ;  [2]
  1. Department of Physics, Don State Technical University, 1 Gagarin Sq, 344000 Rostov on Don (Russian Federation)
  2. Department of Electronic Materials, School of Engineering Physics, Hanoi University of Science and Technology, 1 Dai Co Viet Rd, 10000 Hanoi (Viet Nam)
Publication Date:
OSTI Identifier:
22308761
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 141; Journal Issue: 1; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; 77 NANOSCIENCE AND NANOTECHNOLOGY; ATOMS; BORON NITRIDES; DENSITY FUNCTIONAL METHOD; ELECTRIC FIELDS; ELECTRON MOBILITY; ELECTRONS; GRAPHENE; MAGNETIC MOMENTS; NANOSTRUCTURES; SEMICONDUCTOR MATERIALS; SPIN; SUBSTRATES