• 한국진공학회:학술대회논문집
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• 한국진공학회 2010년도 제39회 하계학술대회 초록집
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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.

• 한국진공학회:학술대회논문집
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• 한국진공학회 2014년도 제46회 동계 정기학술대회 초록집
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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.

• 한국진공학회:학술대회논문집
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• 한국진공학회 2014년도 제46회 동계 정기학술대회 초록집
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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).

• 한국진공학회지
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• 제12권3호
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• pp.182-192
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• 2003

밀리미터파 대역용 고속 PHEMT 소자 제작 및 개발을 위하여 다층 리지스트 및 다원자 기판 구조에서 전자빔 리소그래피 공정을 분석할 수 있는 새로운 몬테 카를로 시뮬레이션 모델을 개발하였다. 전자빔에 의해 다층 다원자 타겟 기판 구조에 전이되는 에너지를 정확하고 효율적으로 계산하기 위하여 다층 리지스트 및 다층 다원자 기판 구조에서 시뮬레이션 가능하도록 새로이 모델링하였다. 본 논문에서 제안 개발된 모델을 사용하여 PHEMT 소자의 전자빔 리소그래피에 의한 T-게이트 형성 공정을 시뮬레이션하고 SEM측정 결과와 비교 분석하여 타당성을 검증하였다.

• 한국진공학회지
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• 제17권5호
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• pp.419-425
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• 2008

10 mTorr의 이하의 저압조건에서는 비 충돌에 의한 anomalous skin effect 과정이 반드시 고려되어 한다는 것이 선행 연구 결과를 통해 학술적으로 입증된 바 있다. 그러나 단면적이 0인 필라멘트 타입의 전류 모델을 적용했기 때문에 안테나 중심에서 전기장이 무한대가 되는 비 물리적인 현상이 발생하게 되는 문제가 있다. 따라서 본 연구에서는 단면이 유한한 표면 전류 모델을 적용하여 안테나 영역에서의 전기장을 계산하였으며, 필라멘트 타입의 전류 모델을 적용했을 때와 여러 조건에서 비교하였다.

• 한국진공학회:학술대회논문집
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• 한국진공학회 2011년도 제41회 하계 정기 학술대회 초록집
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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.

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

• 한국진공학회:학술대회논문집
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• 한국진공학회 2011년도 제40회 동계학술대회 초록집
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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.

• 한국진공학회지
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• 제17권6호
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• pp.501-510
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• 2008

비행체를 레이더의 시야에 들어나지 않도록 하기 위한 은신 (stealth) 기술은 일반적으로 비행체 표면에 특수도료를 도포하는 방식을 사용하여 실현하고 있지만 요즈음 플라즈마의 전자기파 흡수 능력을 이용하려는 연구가 활발히 진행되고 있다. 대기압 플라즈마가 은신기술에 응용될 수 있는가 우선 물리적인 타당성을 알아보기 위해 이 논문에서는 대기층에서 비행하는 비행체 표면을 어떤 정도의 플라즈마로 얼마나 덮어야 원하는 은신 기능을 나타낼 수 있는지 판단할 수 있도록 비 자장, 비 균일, 평판 플라즈마 모델을 사용하여 계산한 결과를 제시하고 논의한다.

• 한국진공학회지
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• 제12권4호
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• pp.228-234
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• 2003

전자빔으로 증발시킨 gadolinium(Gd) 원자증기의 속도를 미량 저울(microbalance)을 사용하여 측정하였다. 증발 표면의 온도가 2400-2500 K인 조건에서 약 900 ㎧의 속도가 측정되었다. 이 값은 단열팽창을 하는 이상적 단원자의 최대 속도에 비해 약 100 ㎧ 더 빠른 속도에 해당된다. 이 특이 현상의 원인을 고온에서 여러 개의 들뜬 에너지 준위에 분포한 Gd 원자의 내부 에너지가 단열팽창 중에 운동 에너지로 전환되는 것으로 설명하였다. 100개의 들뜬 에너지 준위를 원자증기의 엔탈피에 포함시켜 속도를 계산한 값이 실험 결과와 비교적 일치함을 보였다. 가열된 표면 온도의 변화에 따른 원자증기의 유동 특성에 대해서도 보고한다.