• Proceedings of the IEEK Conference
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• 2003.07b
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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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• v.17 no.7
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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.

• Journal of the Institute of Electronics Engineers of Korea SD
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• v.41 no.6
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• pp.1-7
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• 2004

We performed two-dimensional (20) computer-based modeling and simulation of FinFET by solving the coupled Poisson-Schrodinger equations quantum-mechanically in a self-consistent manner. The simulation results are carefully investigated for FinFET with gate length(Lg) varying from 10 to 80nm and with a Si-fin thickness($T_{fin}$) varying from 10 to 40nm. Current-voltage (I-V) characteristics are compared with the experimental data. Device optimization has been performed in order to suppress the short-channel effects (SCEs) including the sub-threshold swing, threshold voltage roll-off, drain induced barrier lowering (DIBL). The quantum-mechanical simulation is compared with the classical appmach in order to understand the influence of the electron confinement effect. Simulation results indicated that the FinFET is a promising structure to suppress the SCEs and the quantum-mechanical simulation is essential for applying nano-scale device structure.

• ETRI Journal
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• v.32 no.4
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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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• v.6 no.1
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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.

• Journal of the Institute of Electronics Engineers of Korea SD
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• v.42 no.7 s.337
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• pp.5-12
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• 2005

The device performance of nano-scale center-channel (CC) double-gate (DG) MOSFET structure was investigated by numerically solving coupled Schr$\"{o}$dinger-Poisson and current continuity equations in a self-consistent manner. The CC operation and corresponding enhancement of current drive and transconductance of CC-NMOS are confirmed by comparing with the results of DG-NMOS which are performed under the condition of 10-80 nm gate length. Device optimization was theoretically performed in order to minimize the short-channel effects in terms of subthreshold swing, threshold voltage roll-off, and drain-induced barrier lowering. The simulation results indicate that DG-MOSFET structure including CC-NMOS is a promising candidates and quantum-mechanical modeling and simulation calculating the coupled Schr$\"{o}$dinger-Poisson and current continuity equations self-consistently are necessary for the application to sub-40 nm MOSFET technology.

• Interaction and multiscale mechanics
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• v.1 no.2
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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.

• Journal of the Institute of Electronics Engineers of Korea SD
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• v.41 no.8
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• pp.17-24
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• 2004

Quantum effects in the poly-gate are analyzed in two dimensions using the density-gradient method, and their impact on the short-channel effect of double-gate MOSFETs is investigated. The 2-D effects of quantum mechanical depletion at the gate to sidewall oxide is identified as the cause of large charge-dipole formation at the corner of the gate. The bias dependence of the charge dipole shows that the magnitude of the dipole peak-value increases in the subthreshold region and there is a large difference in carrier and potential distribution compared to the classical solution. Using evanescent-nude analysis, it is found that the quantum effect in the poly-gate substantially increases the short-channel effect and it is more significant than the quantum effect in the Si film. The penetration of potential contours into the poly-gate due to the dipole formation at the drain side of the gate corner is identified as the reason for the substantial increase in short-channel effects.

• Bulletin of the Korean Chemical Society
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• v.31 no.10
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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.

• Korean Journal of Materials Research
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• v.18 no.11
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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.