• 한국진공학회:학술대회논문집
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• 한국진공학회 2014년도 제46회 동계 정기학술대회 초록집
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• pp.185.2-185.2
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• 2014

We have studied the atomic and electronic structure of graphene nanoribbons (GNRs) on a hexagonal boron nitride (h-BN) sheet with intercalated atoms using first-principles calculations. The h-BN sheet is an insulator with the band gap about 6 eV and then it may a good candidate as a supporting dielectric substrate for graphene-based nanodevices. Especially, the h-BN sheet has the similar bond structure as graphene with a slightly longer lattice constant. For the computation, we use the Vienna ab initio simulation package (VASP). The generalized gradient approximation (GGA) in the form of the PBE-type parameterization is employed. The ions are described via the projector augmented wave potentials, and the cutoff energy for the plane-wave basis is set to 400 eV. To include weak van der Waals (vdW) interactions, we adopt the Grimme's DFT-D2 vdW correction based on a semi-empirical GGA-type theory. Our calculations reveal that the localized states appear at the zigzag edge of the GNR on the h-BN sheet due to the flat band of the zigzag edge at the Fermi level and the localized states rapidly decay into the bulk. The open-edged graphene with a large corrugation allows some space between graphene and h-BN sheet. Therefore, atoms or molecules can be intercalated between them. We have considered various types of atoms for intercalation. The atoms are initially placed at the edge of the GNR or inserted in between GNR and h-BN sheet to find the effect of intercalated atoms on the atomic and electronic structure of graphene. We find that the impurity atoms at the edge of GNR are more stable than in between GNR and h-BN sheet for all cases considered. The nickel atom has the lowest energy difference of ~0.2 eV, which means that it is relatively easy to intercalate the Ni atom in this structure. Finally, the magnetic properties of intercalated atoms between GNR and h-BN sheet are investigated.

• 한국진공학회:학술대회논문집
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• 한국진공학회 2012년도 제42회 동계 정기 학술대회 초록집
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• pp.564-564
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• 2012

Graphene has been emerged as a fascinating material for future nanoelectronic applications due to its extraordinally electronic properties. However, their zero-bandgap semimetallic nature is a major problem for applications in high performance field-effect transistors (FETs). Graphene nanoribbons (GNRs) with narrow widths (${\geq}10nm$) exhibit semiconducting behavior, which can be used to overcome this problem. In previous reports, GNRs were produced by several approaches, such as electron beam lithography patterning, chemically derived GNRs, longitudinal unzipping of carbon nanotubes, and inorganic nanowire template. Using these methods, however, the width distribution of GNRs was a quiet broad and substantial defects were inevitably occurred. Here, we report a novel approach for fabricating width-tailored GNRs by focused ion beam-assisted chemical vapor deposition (FIB-CVD). Width-tailored phenanthrene ($C_{14}H_{10}$) templates for direct growth of GNRs were prepared on $SiO_2$/Si substrate by FIB-CVD. The GNRs on the templates were synthesized at $900-1,050^{\circ}C$ with introducing $CH_4$ $(20sccm)/H_2$ (10 sccm) mixture gas for 10-300 min. Structural characterizations of the GNRs were carried out using Raman spectroscopy, scanning electron microscopy, and atomic force microscopy.

• 한국진공학회:학술대회논문집
• /
• 한국진공학회 2012년도 제42회 동계 정기 학술대회 초록집
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• pp.204-204
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• 2012

Peierls instability and spin ordering of zigzag graphene nanoribbons (GNR) created on a fully hydrogenated graphene (graphane) are investigated as a function of their width using first-principles density-functional calculations within the generalized-gradient approximation. For the width containing a single zigzag C chain (N=1), we find the presence of a Peierls instability with a bond alternated structure. However, for width greater than N=1, the Peierls distortion is weakened or disappears because of the incommensurate feature of Fermi surface nesting due to the interaction of C chains. Instead, there exists the antiferromagnetic (AFM) spin ordering in which the edge states are ferromagnetically ordered but the two ferromagnetic (FM) edges are antiferromagnetically coupled with each other, showing that electron-lattice coupling and spin ordering in GNR are delicately competing at an extremely thin width of N=2. It is found that, as the width of GNR increases, the energy gain arising from spin ordering is enhanced, but the energy difference between the AFM and FM (where two edge states are ferromagnetically coupled with each other) orderings decreases.

• 한국진공학회:학술대회논문집
• /
• 한국진공학회 2014년도 제46회 동계 정기학술대회 초록집
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• pp.210.2-210.2
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• 2014

Recently, molybdenum disulfide (MoS2) nanostructures have been investigated for applications of lithium-ion batteries, solar cell, and gas sensors. In this regard, we have studied atomic and electronic properties of MoS2 nanostructures with adsorbed atoms and molecules using density functional theory calculations. Our calculations reveal that the several atoms such as H, C, N, and F are chemically bound to several sites on the two-dimensional (2D) MoS2 surface. On the other hand, various contamination molecules such as CO, CO2, NO, NO2, and NH3 do not bind to the surface. Next, adsorption of various molecules on the one-dimensional (1D) armchair MoS2 nanoribbon is investigated. Contrary to the case of 2D MoS2 monolayer surface, some molecules (CO and NO) are bound well to the edge of the MoS2 nanoribbon. We find that the molecular states due to adsorption are located near the Fermi level, which makes the band gap narrower. Therefore, we suggest that monolayer MoS2 nanoribbons be used as the gas sensors or detectors.

• Advances in nano research
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• 제12권2호
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• pp.213-221
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• 2022

Silicon carbide (SiC) is a binary carbon-silicon compound. In its two-dimensional form, monolayer SiC is composed of a monolayer carbon and silicon atoms constructed as a honeycomb lattice. SiC has recently been receiving increasing attention from researchers owing to its intriguing electronic properties. In this present work, SiC nanoribbons (SiCNRs) are modelled and simulated to obtain accurate electronic properties, which can further guide fabrication processes, through bandgap engineering. The primary objective of this work is to obtain the electronic properties of monolayer SiCNRs by applying numerical computation methods using nearest-neighbour tight-binding models. Hamiltonian operator discretization and approximation of plane wave are assumed for the models and simulation by applying the basis function. The computed electronic properties include the band structures and density of states of monolayer SiCNRs of varying width. Furthermore, the properties are compared with those of graphene nanoribbons. The bandgap of ASiCNR as a function of width are also benchmarked with published DFT-GW and DFT-GGA data. Our nearest neighbour tight-binding (NNTB) model predicted data closer to the calculations based on the standard DFT-GGA and underestimated the bandgap values projected from DFT-GW, which takes in account the exchange-correlation energy of many-body effects.