• Proceedings of the Korean Vacuum Society Conference
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• 2010.08a
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• pp.54-55
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• 2010

Vacancy defects in graphene can be created by electron or ion irradiation and those induce ripples which can change the electronic properties of graphene. Recently, the formation of defect structures such as vacancy defects and non-hexagonal rings has been reported in the high resolution transmission electron microscope (HR-TEM) of reduced graphene oxide [1]. In those HR-TEM images, it is noticed that the dislocations with pentagon-heptagon (5-7) pairs are formed and diffuses. Interestingly, it is also observed that two 5-7 pairs are separated and diffuse far away from each other. The separation of 5-7 pairs has been known to be due to their self-diffusion. However, from our tight-binding molecular dynamics simulation, it is found that the separation of 5-7 pairs is due to the diffusion of single vacancy defects and coalescence with 5-7 pairs. The diffusion and coalescence of single vacancy defects is too fast to be observed even in HR-TEM. We also implemented Van der Waals interaction in our tight-binding carbon model to describe correctly bi-layer and multi-layer graphene. The compressibility of graphite along c-axis in our tight-binding calculation is found to be in excellent agreement with experiment. We also discuss the difference between single layer and bi-layer graphene about vacancy diffusion and reconstruction.

• Proceedings of the Korean Vacuum Society Conference
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• 2014.02a
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• pp.180.2-180.2
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• 2014

Opening a bandgap by forming graphene nanoribbons (GNRs) and tailoring their properties via doping is a promising direction to achieve graphene-based advanced electronic devices. Applying a first-principles computational approach combining density functional theory (DFT) and DFT-based non-equilibrium Green's function (NEGF) calculation, we herein study the structural, electronic, and charge transport properties of boron-nitrogen binary edge doped GNRs and show that it can achieve novel doping effects that are absent for the single B or N doping. For the armchair GNRs, we find that the B-N edge co-doping almost perfectly recovers the conductance of pristine GNRs. For the zigzag GNRs, it is found to support spatially and energetically spin-polarized currents in the absence of magnetic electrodes or external gate fields: The spin-up (spin-down) currents along the B-N undoped edge and in the valence (conduction) band edge region. This may lead to a novel scheme of graphene band engineering and benefit the design of graphene-based spintronic devices.

• Proceedings of the Korean Vacuum Society Conference
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• 2014.02a
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• pp.160.1-160.1
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• 2014

Using a density functional theory calculation including van der Waals (vdW) corrections, we report that $H_2$ adsorption in a cubic-crystalline microporous metal-organic framework (MOF-5) leads to volume shrinkage, which is in contrast to the intuition that gas adsorption in a confined system (e.g., pores in a material) increases the internal pressure and then leads to volumetric expansion. This extraordinary phenomenon is closely related to the vdW interactions between MOF and $H_2$ along with the $H_2$-$H_2$ interaction, rather than the Madelung-type electrostatic interaction. At low temperatures, $H_2$ molecules adsorbed in the MOF-5 form highly symmetrical interlinked nanocages that change from a cube-like shape to a sphere-like shape with $H_2$ loading, helping to exert centrosymmetric forces and hydrostatic (volumetric) stresses from the collection of dispersive interactions. The generated internal negative stress is sufficient to overcome the stiffness of the MOF-5 which is a soft material with a low bulk modulus (15.54 GPa).

• Journal of the Korean Vacuum Society
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• v.12 no.3
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• pp.182-192
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• 2003

A new Monte Carlo (MC) simulator for electron beam lithography process in the multi-layer resists and compound semiconductor substrates has been developed in order to fabricate and develop the high-speed PHEMT devices for millimeter-wave frequencies. For the accurate and efficient calculation of the transferred and deposited energy distribution to the multi-component and multi-layer targets by electron beams, we newly modeled for the multi-layer resists and heterogeneous multi-layer substrates. By this model, the T-shaped gate fabrication process by electron beam lithography in the PHEMT device has been simulated and analyzed. The simulation results are shown along with the SEM observations in the T-gate formation process, which verifies the new model in this paper.

• Journal of the Korean Vacuum Society
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• v.17 no.5
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• pp.419-425
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• 2008

In previous study, it was reported that the anomalous skin effect should be considered in the low pressure condition(<10 mTorr). However there is the problem that the filament type antenna model of which size is 0 makes the non-physical phenomena that the electric field at the antenna point is infinite. Therefore, in this work, using the surface current model the electric field in antenna region is calculated and compared with the case of filament type antenna model in various conditions.

• Proceedings of the Korean Vacuum Society Conference
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• 2011.08a
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• pp.182-182
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• 2011

We investigated the adsorption structures of serine on a Ge(100) surface by core-level photoemission spectroscopy (CLPES) in conjunction with density functional theory (DFT) calculations. The adsorption energies calculated using DFT methods suggested that four of six adsorption structures were plausible. These structures were the "O-H dissociated-N dative bonded structure", the "O-H dissociation bonded structure", the "Om-H dissociated-N dative bonded structure", and the "Om-H dissociation bonded structure" (where Om indicates the hydroxymethyl oxygen). These structures are equally likely, according to the adsorption energies alone. The core-level C 1s, N 1s, and O 1s CLPES spectra confirmed that the carboxyl oxygen competed more strongly with the hydroxymethyl oxygen during the adsorption reaction, thereby favoring formation of the "O-H dissociated-N dative bonded" and "O-H dissociation bonded" structures at 0.30 ML and 0.60 ML, respectively. The experimental results were corroborated theoretically by calculating the reaction pathways leading to the two adsorption geometries. The reaction pathways indicated that the "O-H dissociated-N dative bonded structure" is the major product of serine adsorption on Ge(100) due to comparably stable adsorption energy.

• Proceedings of the Korean Vacuum Society Conference
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• 2012.02a
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• pp.526-526
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• 2012

DC magnetron discharges were studied using three-dimensional self-consistent particle-in-cell and Monte Carlo collisional (PIC-MCC) simulation codes. Two rectangular sputter sources (120 mm * 250 mm and 380 mm * 200 mm target sizes) were used in the simulation modeling. The number of incident ions to the Cu target as a function of position and simulation time was obtained. The target erosion profile was calculated by using the incident ions and the sputtering yields of the Cu target calculated with SRIM codes. The maximum ion density of the ion density distribution in the discharge was about $10^{10}cm^{-3}$ due to the calculation speed limit. The result may be less than one or two order of magnitude smaller than the real maximum ion density. However, the target erosion profiles of the two sputter sources were in good agreement with the measured target erosion profiles except for the erosion profile near the target surface, in which which the measured erosion width was broader than the simulation erosion width.

• Proceedings of the Korean Vacuum Society Conference
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• 2011.02a
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• pp.438-438
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• 2011

White light-emitting diodes (LEDs), the so-called next-generation solid-state lighting, offer benefits in terms of reliability, energy-saving, maintenance, safety, lead-free, and eco-friendly. Recently, rare-earth-doped oxynitride or nitride compounds have attracted a great deal of interest as a photoluminescent material because of their unique luminescent property, especially for white LEDs applications. Ce doped ${\beta}$-SiAlON has been studied as a wavelength conversion phosphor in white LEDs thanks to its high absorption rates, high quantum efficiency, and excellent thermal stability. Previously researches were not enough to understand the detail mechanism and characteristics of ${\beta}$-SiALON. The bandgap structures and electronic structures were not exact due to limitation of calculation methods. In this study, to elucidate the Ce doping effect on the SiAlON system, accurate band structures and electronic structure of the Ce doped ${\beta}$-SiAlON was intensively investigated using density functional theory calculations. In order to get a better description of the band gaps, MBJLDA method were used. We have found a single Ce atom site in ${\beta}$-SiAlON super cell. Furthermore, the density of state, band structure and lattice constant were intensively investigated.

• Journal of the Korean Vacuum Society
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• v.17 no.6
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• pp.501-510
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• 2008

The stealth technology to conceal an aircraft from the vision of a radar have been accomplished by coating the surface with special paints absorbing the electromagnetic wave. Nowadays, researches to utilize characteristics of the plasma-wave interaction for realizing the stealth technology are actively progressed. In this paper, to investigate the physical feasibility of the plasma stealth, calculation results for the required conditions of the plasma cloaking on the aircraft flying in the air for showing the stealth function, using a flat non-magnetized non-uniform plasma model, are reported and discussed.

• Journal of the Korean Vacuum Society
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• v.12 no.4
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• pp.228-234
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• 2003

The velocity of gadolinium(Gd) atomic vapor vaporized by an electron beam was measured by a microbalance. The velocity of about 900 ㎧ was obtained at an evaporation surface temperature of 2400-2500 K. The measured value was approximately 100 ㎧ faster than the maximum velocity of an ideal monatomic gas in an adiabatic expansion. This phenomenon can be explained that the internal energy of Gd atoms populated in higher excited levels at the high temperature should be convened to kinetic energy during adiabatic expansion. The calculated velocity agrees with the measured one when 100 excited energy levels are included in an enthalpy term for the velocity calculation. The characteristics of vapor flow as a function of heated surface temperature are also reported.