• Advances in nano research
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• v.2 no.3
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• pp.157-172
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• 2014

The three-dimensional Nano-Electronic Modeling toolkit (NEMO 3-D) is an open source software package that allows the atomistic calculation of single-particle electronic states and optical response of various semiconductor structures including bulk materials, quantum dots, impurities, quantum wires, quantum wells and nanocrystals containing millions of atoms. This paper, first, describes a software module introduced in the NEMO 3-D toolkit for the calculation of electronic bandstructure and interband optical transitions in nanowires having wurtzite crystal symmetry. The energetics (Hamiltonian) of the quantum system under study is described via the tight-binding (TB) formalism (including $sp^3$, $sp^3s^*$ and $sp^3d^5s^*$ models as appropriate). Emphasis has been given in the treatment of surface atoms that, if left unpassivated, can lead to the creation of energy states within the bandgap of the sample. Furthermore, the developed software has been validated via the calculation of: a) modulation of the energy bandgap and the effective masses in [0001] oriented wurtzite nanowires as compared to the experimentally reported values in bulk structures, and b) the localization of wavefunctions and the optical anisotropy in GaN/AlN disk-in-wire nanowires.

• Journal of the Computational Structural Engineering Institute of Korea
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• v.22 no.4
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• pp.331-334
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• 2009

In this paper, we present a surface relaxation model in atomistic calculations for thin nanofilms. This surface relaxation model is very simple model which have only two degrees of freedoms to determine the atomic positions of nanofilms. Whereas in conventional molecular statics simulations, the same number of degrees of freedoms at all atom positions are used as unknown variables. In order to prove the reliability of the presented model, we present the results of self-equilibrium strain calculations with the surface parameters obtained from this model.

• Journal of IKEEE
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• v.21 no.1
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• pp.96-99
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• 2017

In this study the influence of the random dopant fluctuation (RDF) depending on the halo and LDD implantations for the metal-oxide-semiconductor field effect transistor is investigated through the 3D atomistic device simulation. For accuracy in calculation, the kinetic monte carlo method that models individual impurity atoms and defects in the device was applied to the atomistic simulation. It is found that halo implantation has the greater influence on RDF effects than LDD implantation; three-standard deviation of $V_{TH}$ and $I_{ON}$ induced by halo implantation is about 6.45 times and 2.46 times those of LDD implantation. The distributions of $V_{TH}$ and $I_{ON}$ are also displayed in the histograms with normal distribution curves.

• Proceedings of the Computational Structural Engineering Institute Conference
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• 2009.04a
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• pp.34-37
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• 2009

본 논문에서는 원자적 계산(atomistic calculation)을 이용한 나노박막의 평형상태(self-equilibrium state)에 대한 해석기법을 제시한다. 두께가 얇은 나노박막은 표면 응력(surface stress)에 의한 영향으로 원자간 거리가 벌크상태의 거리보다 작아진다. 두께가 얇은 나노박막에서의 원자 사이의 거리는 표면 응력과 탄성계수들의 표현식으로 계산이 가능하며, 본 논문에서는 {100}, {111}, {110} 표면을 가지는 나노박막의 평형상태의 해석을 위한 해석적 방법을 제시한다. 원자 사이의 거리를 계산하기 위해서는 보다 정확한 표면 응력의 계산방법이 필요하다. 본 연구에서는 나노박막의 평형상태에 대한 해석을 위해 surface relaxation model을 제시하고, 이 모델을 이용하여 표면응력(surface stress)과 표면강성계수(surface stiffness tensor)와 같은 surface parameter의 계산을 수행한다. 본 논문에서 제시된 surface relaxation model을 검증하기 위하여 분자동역학 전산모사(molecular dynamics simulation)의 수치 결과를 제시하고, 본 연구에서 계산한 equilibrium strain과 비교 검증한다.

• Advances in concrete construction
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• v.4 no.4
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• pp.305-317
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• 2016

Porous materials such as concrete could be subjected to aggressive ions transport. Durability of cement paste is extremely depended on water and ions penetration into its interior sections. These ions transport could lead different damages depending on reactivity of ions, their concentrations and diffusion coefficients. In this paper, chloride diffusion process in cement hydrates is simulated at atomistic scale using molecular dynamics. Most important phase of cement hydrates is calcium silicate hydrate (C-S-H). Tobermorite, one of the most famous crystal analogues of C-S-H, is used as substrate in the simulation model. To conduct simulation, a nanopore is considered in the middle of simulation cell to place water molecules and aggressive ions. Different chloride salts are considered in models to find out which one is better for calculation of the transport properties. Diffusion coefficients of water molecules and chloride ions are calculated and validated with existing analytical and experimental works. There are relatively good agreements among simulation outputs and experimental results.

• Proceeding of EDISON Challenge
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• 2016.03a
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• pp.373-376
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• 2016

Transition metal dichalcogenides (TMDs) such as $MoS_2$ is the thinnest semiconductor, exhibits promising prospects in the applications of optoelectronics, catalysis and hydrogen storage devices. Uniform and high quality $MoS_2$ is highly desirable in large area for its applications on commercial scale and fundamental research. Many experimental techniques i.e CVD have been developed to successfully synthesis $MoS_2$ on large scale, here in this work atomistic detail to understand the growth mechanism is addressed which was greatly overlooked. Here based on first principles calculation we found that polarity of seeding promter (crystal violet considerd in this work) controls the growth mechanism. It is also found that molybdenum destroys the precursor while sulfur adsorption with precursor is favorable.

• Journal of the Mineralogical Society of Korea
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• v.24 no.4
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• pp.289-300
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• 2011

Atomistic origins of carbon solubility into silicates are essential to understand the effect of carbon on the properties of silicates and evolution of the Earth system through igneous and volcanic processes. Here, we investigate the atomic structure and NMR properties of dissolved carbon in enstatite using Raman spectroscopy and quantum chemical calculations. Raman spectrum for enstatite synthesized with 2.4. wt% of amorphous carbon at 1.5 GPa and $1,400^{\circ}C$ shows vibrational modes of enstatite, but does not show any vibrational modes of $CO_2$ or ${CO_3}^{2-}$. The result indicates low solubility of carbon into enstatite at a given pressure and temperature conditions. Because $^{13}C$ NMR chemical shift is sensitive to local atomic structure around carbon and we calculated $^{13}C$ NMR chemical shielding tensors for C substituted enstatite cluster as well as molecular $CO_2$ using quantum chemical calculations to give insights into $^{13}C$ NMR chemical shifts of carbon in enstatite. The result shows that $^{13}C$ NMR chemical shift of $CO_2$ is 125 ppm, consistent with previous studies. Calculated $^{13}C$ NMR chemical shift of C is ~254 ppm. The current calculation will alllow us to assign potential $^{13}C$ NMR spectra for the enstatite dissolved with carbon and thus may be useful in exploring the atomic environment of carbon.