Phonon Dispersion in 〈100〉 Si Nanowire Covered with SiO2Film Calculated by Molecular Dynamics Simulation

Zushi, Tomofumi; Shimura, Kosuke; Tomita, Masanori; Ohmori, Kenji; Yamada, Keiichi; Watanabe, Takanobu

doi:10.1149/2.010405jss

Cited by 9 publications

(8 citation statements)

References 35 publications

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“…4. For the oxidized NWs, it is observed that the low energy branches spread into broad spectra, agreeing with our previous MD study [6] . This is due to the presence of SiO2 layer including the SiO2/Si interface [6] , and these low frequency mode must impact on the κ.…”

Section: Resultssupporting

confidence: 92%

Thermal Transport Properties of Si Nanowire Covered with SiO2 Layer: A Molecular Dynamics Study

Zushi¹,

Ohmori²,

Yamada³

et al. 2014

Extended Abstracts of the 2014 International Conference on Solid State Devices and Materials

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We demonstrate the impact of SiO2 layer on thermal conductivity of Si nanowire by nonequilibrium molecular dynamics simulation. Our results indicate that the presence of the oxide layer is influential to the significant decrease in the thermal conductivity. By analyzing the vibrational density of states, we show the reduction of the thermal conductivity stems from the attenuation of the low-frequency phonon modes. This work suggests that the disorders near the SiO2/Si surface is crucial to characterize the thermal properties of practical SiNW.

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Section: Resultssupporting

confidence: 92%

Thermal Transport Properties of Si Nanowire Covered with SiO2 Layer: A Molecular Dynamics Study

Zushi¹,

Ohmori²,

Yamada³

et al. 2014

Extended Abstracts of the 2014 International Conference on Solid State Devices and Materials

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“…The resolution was determined by the length of the cell used in the simulation; this length was set to 30a i Å, so as to enable us to discretize the wave number along the [100] direction with 30 steps. 19) The width of one side of a square of the model of 4a i Å was thought to be sufficiently large because we found that the analysis results after changing the width from 4a i to 12a i Å were almost unchanged. Figure 1 shows the unit structure of the bulk Ge 0.75 Si 0.18 Sn 0.07 crystal model.…”

Section: Modeling Proceduresmentioning

confidence: 84%

Development of interatomic potential of Ge₍₁₋_x₋_y₎Si_xSn_yternary alloy semiconductors for classical lattice dynamics simulation

Tomita

Ogasawara

Terada

et al. 2018

Jpn. J. Appl. Phys.

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We provide the parameters of Stillinger-Weber potentials for GeSiSn ternary mixed systems. These parameters can be used in molecular dynamics (MD) simulations to reproduce phonon properties and thermal conductivities. The phonon dispersion relation is derived from the dynamical structure factor, which is calculated by the space-time Fourier transform of atomic trajectories in an MD simulation. The phonon properties and thermal conductivities of GeSiSn ternary crystals calculated using these parameters mostly reproduced both the findings of previous experiments and earlier calculations made using MD simulations. The atomic composition dependence of these properties in GeSiSn ternary crystals obtained by previous studies (both experimental and theoretical) and the calculated data were almost exactly reproduced by our proposed parameters. Moreover, the results of the MD simulation agree with the previous calculations made using a time-independent phonon Boltzmann transport equation with complicated scattering mechanisms. These scattering mechanisms are very important in complicated nanostructures, as they allow the heat-transfer properties to be more accurately calculated by MD simulations. This work enables us to predict the phonon-and heat-related properties of bulk group IV alloys, especially ternary alloys.

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“…The initial model length and the one side width of square were 30ai and 4ai Å, respectively, because the particular length is set to gain sufficient resolution of the wave number along the <100> direction. The resolution is determined by the length of the cell used in the simulation, and the length of 30ai Å enable us to discretize the wave number along the Γ-X direction with 30 steps (12). Figure 1 shows the unit structure of the bulk Ge0.5Sn0.5 crystal model.…”

Section: Modeling Proceduresmentioning

confidence: 99%

Development of Interatomic Potential of Group IV Alloy Semiconductors for Lattice Dynamics Simulation

2016

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We have newly developed the interatomic potential of Si, Ge or Ge, Sn mixed systems to reproduce the lattice constant, phonon frequency, and phonon dispersion relations in the bulk pure group IV crystal and group IV alloys by molecular dynamics (MD) simulation. The phonon dispersion relation is derived from the dynamical structure factor which is calculated by the space-time Fourier transform of atomic trajectories in MD simulation. The newly designed potential parameter set reproduces the experimental data of lattice constant and phonon frequency in Si, Ge, Sn, and SiGe. Furthermore, the Sn concentration dependence of the phonon frequency, which are not yet clarified, is calculated with three type assumptions of lattice constant in GeSn alloy. This work enables us to predict the elastic and phonon related properties of bulk group IV alloys.

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Phonon Dispersion in 〈100〉 Si Nanowire Covered with SiO₂Film Calculated by Molecular Dynamics Simulation

Cited by 9 publications

References 35 publications

Thermal Transport Properties of Si Nanowire Covered with SiO<sub>2</sub> Layer: A Molecular Dynamics Study

Thermal Transport Properties of Si Nanowire Covered with SiO<sub>2</sub> Layer: A Molecular Dynamics Study

Development of interatomic potential of Ge₍₁₋_x₋_y₎Si_xSn_yternary alloy semiconductors for classical lattice dynamics simulation

Development of Interatomic Potential of Group IV Alloy Semiconductors for Lattice Dynamics Simulation

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Phonon Dispersion in 〈100〉 Si Nanowire Covered with SiO2Film Calculated by Molecular Dynamics Simulation

Cited by 9 publications

References 35 publications

Thermal Transport Properties of Si Nanowire Covered with SiO<sub>2</sub> Layer: A Molecular Dynamics Study

Thermal Transport Properties of Si Nanowire Covered with SiO<sub>2</sub> Layer: A Molecular Dynamics Study

Development of interatomic potential of Ge(1−x−y)SixSnyternary alloy semiconductors for classical lattice dynamics simulation

Development of Interatomic Potential of Group IV Alloy Semiconductors for Lattice Dynamics Simulation

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Phonon Dispersion in 〈100〉 Si Nanowire Covered with SiO₂Film Calculated by Molecular Dynamics Simulation

Development of interatomic potential of Ge₍₁₋_x₋_y₎Si_xSn_yternary alloy semiconductors for classical lattice dynamics simulation