• EDISON SW 활용 경진대회 논문집
• /
• 제6회(2017년)
• /
• pp.490-495
• /
• 2017

이전까지 시도된 적이 없는 교차하게 쌓인 black phosphorus (BP) 구조에 대하여 전기적 특성을 분석하였다. 일반적인 BP에서와 같이 A-B stacking을 기반으로 한 구조가 A-A stacking을 기반으로 한 구조보다 약간 안정한 것이 확인되었으며 두 구조 모두에서 방향에 따른 anisotropy가 없어진 것을 확인하였다. Transmission은 기본적인 bilayer BP의 armchair direction에 비하여 낮게 나왔다. 결론적으로 anisotropy가 존재하지 않는 안정된 bilayer BP 구조를 찾는 것에 성공하였다.

• EDISON SW 활용 경진대회 논문집
• /
• 제3회(2014년)
• /
• pp.485-487
• /
• 2014

Nitrogen이 도핑된 graphene에서의 hydrogen evolution에 대한 촉매효과에 대해서 연구를 진행하였다. Reaction free energy를 계산하기 위해서 많은 N-doped graphene 모델을 계산하였으며 pH 조건, silicon cathode의 영향 그리고 zero point energy의 효과를 고려하였다. Volcano plot에 의하면 "pyrol" like model과 N-doped armchair graphene model (aGNR-N1)이 좋은 촉매효과를 가짐을 밝혔다. 또한 free energy diagram을 통하여 "pyrol"과 "aGNR-N1"이 좋은 active site가 될 수 있음을 확인하였고 pH가 증가함에 따라 $H^+$의 에너지가 증가함에 따라 촉매 효과가 줄어듬을 확인하였다.

• EDISON SW 활용 경진대회 논문집
• /
• 제2회(2013년)
• /
• pp.214-216
• /
• 2013

The atomic and electronic properties of molybdenum disurfide ($MoS_2$) nanostructures are investigated through density functional theory (DFT) calculations. We find that the band gap is indirect (about 1.79 eV) and direct (about 1.84 eV) in GGA for 2-dimensional $MoS_2$ in our calculations. On the other hand, 1-dimensional armchair nanoribbons have semiconductor properties (band gap is about 0.11~0.28 eV), while 1-dimensional zigzag nanoribbons are metallic.

• 한국철도학회:학술대회논문집
• /
• 한국철도학회 2008년도 추계학술대회 논문집
• /
• pp.1403-1406
• /
• 2008

Periodic lattice structures such as the large space lattice structures and carbon nanotubes may take the extension-transverse shear-bending coupled vibrations, which can be well represented by the extended Timoshenko beam theory. In this paper, the spectrally formulated finite element model (simply, spectral element model) has been developed for extended Timoshenko beams and applied to some typical periodic lattice structures such as the armchair carbon nanotube, the periodic plane truss, and the periodic space lattice beam.

• Advances in nano research
• /
• 제13권3호
• /
• pp.207-216
• /
• 2022

In this paper, a novel model is developed for frequency behavior of single walled carbon nanotubes. The governing equation of motion is constructed method based on the Sander theory using Rayleigh-Ritz's method The frequencies enhances on increasing the power law index using simply supported, clamped and clamped free end conditions. The frequency curve for C-F is less than other conditions. It is due to the physical constraints which are applied on the edge of the CNT. It is observed that the C-F boundary condition have less frequencies from the other two conditions. The frequency phenomena for zigzag are insignificant throughout the aspect ratio. Moreover when index of power law is increased then frequencies increases for all boundary conditions. The natural frequency mechanism for the armchair (10, 10) for various values of power law index with different boundary conditions is investigated. Here frequencies decrease on increases the aspect ratio for all boundary conditions. The frequency curves of SS-SS edge condition is composed between the C-C and C-F conditions. The curves of frequency are less significant from small aspect ratio (L/d = 4.86 ~ 8.47) and decreases fast for greater ratios. It is found that the frequencies via aspect ratios, armchair (10, 10) have higher values from zigzag (10, 0). It is due to the material structure which is made by the carbon nanotubes. The power law index have momentous effect on the vibration of single walled carbon nanotubes. The present frequency result is also compared numerically experimentally with Raman Spectroscopy.

• Advances in nano research
• /
• 제14권1호
• /
• pp.1-15
• /
• 2023

Driven by the scaling down of transistor node technology, graphene became of interest to many researchers following the success of its fabrication as graphene nanoribbons (GNRs). However, during the fabrication of GNRs, it is not uncommon to have defects within the GNR structures. Scaling down node technology also changes the modelling approach from the classical Boltzmann transport equation to the quantum transport theory because the quantum confinement effects become significant at sub-10 nanometer dimensions. The aim of this study is to examine the effect of Stone-Wales defects on the electronic properties of GNRs using a tight-binding model, based on Non-Equilibrium Green's Function (NEGF) via numeric computation methods using MATLAB. Armchair and zigzag edge defects are also implemented in the GNR structures to mimic the practical fabrication process. Electronic properties of pristine and defected GNRs of various lengths and widths were computed, including their band structure and density of states (DOS). The results show that Stone-Wales defects cause fluctuation in the band structure and increase the bandgap values for both armchair GNRs (AGNRs) and zigzag GNRs (ZGNRs) at every simulated width. In addition, Stone-Wales defects reduce the numerical computation DOS for both AGNRs and ZGNRs. However, when the lengths of the structures increase with fixed widths, the effect of the Stone-Wales defects become less significant.

• Advances in nano research
• /
• 제15권1호
• /
• pp.59-65
• /
• 2023

In this present article, the mechanical behavior of single-walled black phosphorene nanotubes (SW-αPNTs) is simulated using molecular dynamics (MD). The proposed model is subjected to the axial loading and the effects of morphological parameters, such as the mono-vacancy defect and strain rate on the tensile behavior of the zigzag and armchair SW-αPNTs are studied as a pioneering work. In order to assess the accuracy of the MD simulations, the stress-strain response of the current MD model is successfully verified with the efficient quantum mechanical approach of the density functional theory (DFT). Along with reproducing the DFT results, the accurate MD simulations successfully anticipate a significant variation in the stress-strain curve of the zigzag SW-αPNTs, namely the knick point. Predicting such mechanical behavior of SW-αPNTs may be an important design factor for lithium-ion batteries, supercapacitors, and energy storage devices. The simulations show that the ultimate stress is increased by increasing the diameter of the pristine SW-αPNTs. The trend is identical for the ultimate strain and stress-strain slope as the diameter of the pristine zigzag SW-αPNTs enlarges. The obtained results denote that by increasing the strain rate, the ultimate stress/ultimate strain are respectively increased/declined. The stress-strain slope keeps increasing as the strain rate grows. It is worth noting that the existence of mono-atomic vacancy defects in the (12,0) zigzag and (0,10) armchair SW-αPNT structures leads to a drop in the tensile strength by amounts of 11.1% and 12.5%, respectively. Also, the ultimate strain is considerably altered by mono-atomic vacancy defects.

• 대한전자공학회:학술대회논문집
• /
• 대한전자공학회 2000년도 하계종합학술대회 논문집(2)
• /
• pp.103-106
• /
• 2000

The electronic properties of carbon nanotube are currently the focus of considerable interest. In this paper, the electronic properties of finite length effect in carbon nanotube for cabon nanoscale device is presented. To calculate the electronic properties of carbon nanotube, Empirical potential method (Brenner' hydrocarbon potential) for carbon and Tight binding molecular dynamic (TBMD) simulation are used. As a result of study, we have known that the value of the band gap decreases with increasing the length of the tube. The energy band gap of (6, 6) armchair carbon nanotube have the ranges between 0.3 eV and 2.5 eV. Also, our results were compared with the results of the other computational techniques. As that result, our results are very well united.

• Advances in nano research
• /
• 제8권3호
• /
• pp.229-244
• /
• 2020

In this paper, modified Kelvin's model has been used to analyze the orthotropic vibration frequencies of single walled carbon nanotubes with clamped-clamped and clamped-free boundary conditions. For this system the governing equation is developed with wave propagation approach. Armchair, zigzag and chiral structures are considered for the vibrational analysis to investigate the effect of different modes, in-plane rigidity and mass density per unit lateral area. Throughout the computations, on decreasing the length-to-diameter ratios, the frequencies of said structure increases. In addition, by increasing three different value of in-plane rigidity resulting frequencies also increase and frequencies decrease on increasing mass density per unit lateral area. The results generated using computer software MATLAB to furnish the evidence regarding applicability of present model and also verified by available published literature.

• 대한전자공학회:학술대회논문집
• /
• 대한전자공학회 1999년도 추계종합학술대회 논문집
• /
• pp.913-916
• /
• 1999

Recent developments of carbon nanotubes are reviewed［1,2,3,4］. We use Tersoff carbon potential for bonded interactions［5］ and Lennard-Jones 12-6 potential for non bonding interactions［6］to describe mechanical properties of the temperature-dependent armchair single wall carbon nanotube. At first we report that through defect number and bonding energy calculation, how single wall carbon nanutube is capped in the constant temperature. (300K, 2000K, 3000K, 4000K) At second, we perform MD simulation, which are performed on the energy optimized structure of carbon nanotube.