• 대한전자공학회:학술대회논문집
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• 대한전자공학회 2003년도 하계종합학술대회 논문집 II
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• pp.775-778
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• 2003

In this paper, we report our quantum mechanical approach for the analysis of FinFET in a self-consistent manner. The simulation results are carefully investigated for FinFET with an electrical channel length(Leff) of 30nm and with a fin thickness(Tsi) of 10～35nm. We also demonstrated the differences in the simulations for the classical and quantum-mechanical simulation approaches, respectively. These simulation results also imply that it is necessary to solve the coupled Poisson and Schrodinger equations in a self-consistent manner for analyzing the sub-30nm MOSFETS including FinFET.

• Journal of Microbiology and Biotechnology
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• 제17권7호
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• pp.1098-1105
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• 2007

Quantum mechanical and molecular dynamics simulation analysis has been performed on the model system for CALB (Candida antarctica lipase B) with esters to study the reaction mechanism and conformational preference of catalytic hydrolysis and the esterification reaction. Using quantum mechanical analysis, the ping-pong bi-bi mechanism was applied and energies and 3-dimensional binding configurations of the whole reaction pathways were calculated. Further molecular dynamics simulation analysis was performed on the basis of the transition state obtained from quantum mechanical study to observe the effect of structures of the substrates. Calculation results using substrates of different chain length and chiral configurations were compared for conformational preference. The calculated results showed very small influence on chain length, whereas chiral conformation showed big differences. Calculated results from molecular modeling studies have been compared qualitatively with the experimental data using racemic mixtures of (${\pm}$)-cis-4-acetamido-cyclopent-2-ene-1-ethyl acetate as substrates.

• 대한전자공학회논문지SD
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• 제41권6호
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• pp.1-7
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• 2004

본 논문에서는 2차원 양자 역학적 모델링 및 시뮬레이션(quantum mechanical modeling and simulation)으로써, 자기정렬 이중게이츠 구조(self-aligned double-gate structure)인 FinFET에 관하여 결합된 푸아송-슈뢰딩거 방정식(coupled Poisson and Schrodinger equations)를 셀프-컨시스턴트(self-consistent)한 방법으로 해석하는 수치적 모델을 제안한다. 시뮬레이션은 게이트 길이(Lg)를 10에서 80nm까지, 실리콘 핀 두께($T_{fin}$)를 10에서 40nm까지 변화시켜가며 시행되었다. 시뮬레이션의 검증을 위한 전류-전압 특성을 실험 결과값과 비교하였으며, 문턱 전압 이하 기울기(subthreshold swing), 문턱 전압 롤-오프(thresholdvoltage roll-off), 그리고 드레인 유기 장벽 감소(drain induced barrier lowering, DIBL)과 같은 파라미터를 추출함으로써 단채널 효과를 줄이기 위한 소자 최적화를 시행하였다. 또한, 고전적 방법과 양자 역학적 방법의 시뮬레이션 결과를 비교함으로써,양자 역학적 해석의 필요성을 확인하였다. 본 연구를 통해서, FinFET과 같은 구조가 단채널 효과를 줄이는데 이상적이며, 나노-스케일 소자 구조를 해석함에 있어 양자 역학적 시뮬레이션이 필수적임을 알 수 있었다.

• ETRI Journal
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• 제32권4호
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• pp.530-539
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• 2010

As the conventional silicon metal-oxide-semiconductor field-effect transistor (MOSFET) approaches its scaling limits, quantum mechanical effects are expected to become more and more important. Accurate quantum transport simulators are required to explore the essential device physics as a design aid. However, because of the complexity of the analysis, it has been necessary to simulate the quantum mechanical model with high speed and accuracy. In this paper, the modeling of double gate MOSFET based on an adaptive neuro-fuzzy inference system (ANFIS) is presented. The ANFIS model reduces the computational time while keeping the accuracy of physics-based models, like non-equilibrium Green's function formalism. Finally, we import the ANFIS model into the circuit simulator software as a subcircuit. The results show that the compact model based on ANFIS is an efficient tool for the simulation of nanoscale circuits.

• JSTS:Journal of Semiconductor Technology and Science
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• 제6권1호
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• pp.1-9
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• 2006

We introduce our in-house program, NANOCAD, for the modeling and simulation of carrier transport in nanoscale MOSFET devices including quantum-mechanical effects, which implements two kinds of modeling approaches: the top-down approach based on the macroscopic quantum correction model and the bottom-up approach based on the microscopic non-equilibrium Green’s function formalism. We briefly review these two approaches and show their applications to the nanoscale bulk MOSFET device and silicon nanowire transistor, respectively.

• 대한전자공학회논문지SD
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• 제42권7호
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• pp.5-12
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• 2005

본 논문에서는 결합된 슈뢰딩거-푸아송 방정식과 전류연속방정식을 셀프-컨시스턴트하게 계산함으로써, 나노-스케일 center-channel (CC) double-gate (DG) MOSFET 디바이스의 전기적 특성 및 구조해석에 관한 연구를 시행하였다. 10-80 nm 게이트 길이의 조건에서 수행한 CC-NMOS의 시뮬레이션 결과를 DG-NMOS 구조에서 시행한 시뮬레이션 결과와의 비교를 통하여 CC-NMOS 구조에서 나타나는 CC 동작특성 메커니즘과, 이로 인한 전류 및 G$_{m}$의 상승을 확인하였다. 문턱 전압 이하 기울기, 문턱 전압 롤-오프, 드레인 유기 장벽 감소의 파라미터를 통하여 단채널 효과를 최소화하기 위한 디바이스 최적화를 수행하였다. 본 나노-스케일 전계 효과 트랜지스터를 위한 2차원 양자역학적 수치해석의 관한 연구를 통하여, CC-NMOS를 포함한 DG-MOSFET 구조가 40나노미터급 이하 MOSFET 소자의 물리적 한계를 극복하기 위한 이상적인 구조이며, 이와 같은 나노-스케일 소자의 해석에 있어서 양자역학적 모델링 및 시뮬레이션이 필수적임을 알 수 있었다.

• Interaction and multiscale mechanics
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• 제1권2호
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• pp.303-315
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• 2008

In this paper, thermodynamical properties of crystalline silicon under strain are calculated using classical molecular dynamics (MD) simulations based on the Tersoff interatomic potential. The Helmholtz free energy of the silicon crystal under strain is calculated by using the ensemble method developed by Frenkel and Ladd (1984). To account for quantum corrections under strain in the classical MD simulations, we propose an approach where the quantum corrections to the internal energy and the Helmholtz free energy are obtained by using the corresponding energy deviation between the classical and quantum harmonic oscillators. We calculate the variation of thermodynamic properties with temperature and strain and compare them with results obtained by using the quasi-harmonic model in the reciprocal space.

• 대한전자공학회논문지SD
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• 제41권8호
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• pp.17-24
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• 2004

Density-gradient 방법을 이용하여 게이트의 양자효과가 double-gate MOSFET의 단채널 효과에 미치는 영향을 2차원으로 분석하였다. 게이트와 sidewall 산화막 경계면에서 발생하는 2차원 양자공핍 현상에 의하여 게이트 코너에 큰 전하 다이폴이 형성되며 subthreshold 영역에서 다이폴의 크기가 증가하고 classical 결과에 비하여 전자 농도와 전압 분포가 매우 다름을 알 수 있었다. Evanescent-nude분석을 통하여 게이트의 양자효과가 소자의 단채널 효과를 증가시키며 이는 기판에서의 양자효과에 의한 영향보다 크다는 것을 확인하였다. 양자효과에 의하여 게이트 코너에 형성되는 전하 다이폴이 단채널 효과를 증가시키는 원인임을 밝혔다.

• Bulletin of the Korean Chemical Society
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• 제31권10호
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• pp.2903-2908
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• 2010

Protein S-nitrosation is common in cells under nitrosative stress. In order to model proteins with S-nitrosocysteine (CysSNO) residues, we first developed an Amber force field for S-nitrosoethanethiol (EtSNO) and then transferred it to CysSNO. Partial atomic charges for EtSNO and CysSNO were obtained by a restrained electrostatic potential approach to be compatible with the Amber-99 force field. The force field parameters for bonds and angles in EtSNO were obtained from a generalized Amber force field (GAFF) by running the Antechamber module of the Amber software package. The GAFF parameters for the CC-SN and CS-NO dihedrals were not accurate and thus determined anew. The CC-SN and CS-NO torsional energy profiles of EtSNO were calculated quantum mechanically at the level of B3LYP/cc-pVTZ//HF/6-$31G^*$. Torsional force constants were obtained by fitting the theoretical torsional energies with those obtained from molecular mechanics energy minimization. These parameters for EtSNO reproduced, to a reasonable accuracy, the corresponding torsional energy profiles of the capped tripeptide ACE-CysSNO-NME as well as their structures obtained from quantum mechanical geometry optimization. A molecular dynamics simulation of myoglobin with a CysSNO residue produced a well-behaved trajectory demonstrating that the parameters may be used in modeling other S-nitrosated proteins.

• 한국재료학회지
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• 제18권11호
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• pp.571-576
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• 2008

The simulation program for solar cells, PC1D, was briefly reviewed and the device modeling of a multicrystalline Si solar cell using the program was carried out to understand the internal operating principles. The effects of design parameters on the light absorption and the quantum efficiency were investigated and strategies to reduce carrier recombination, such as back surface field and surface passivation, were also characterized with the numerical simulation. In every step of the process, efficiency improvements for the key performance characteristics of the model device were determined and compared with the properties of the solar cell, whose efficiency (20.3%) has been confirmed as the highest in multicrystalline Si devices. In this simulation work, it was found that the conversion efficiency of the prototype model (13.6%) can be increased up to 20.7% after the optimization of design parameters.