Monte Carlo Simulation of In-Plane Phonon Transport in Porous Silicon Membranes

2003 ◽  
Author(s):  
David Song ◽  
Gang Chen
Keyword(s):  
Monte Carlo ◽  
Phonon Dispersion ◽  
Single Crystal Silicon ◽  
Phonon Transport ◽  
Porous Si ◽  
Crystal Silicon ◽  
Phonon Dispersion Curves ◽  
Silicon Membranes ◽  
Experimental Values ◽  
Phonon Properties

The in-plane thermal conductivity of periodic microporous single-crystal silicon membranes is simulated using a Monte Carlo method in the temperature range from 50K to 300K. The study focuses on the effect of pore boundary scattering. A gray body phonon transport is simulated, using a set of average phonon properties derived from the published experimental phonon dispersion curves. The simulation was first performed for bulk Si and the result is compared to the published experimental values. Porous Si membranes corresponding to our previous experimental configurations were then examined.

From the Casimir Limit to Phononic Crystals: 20 Years of Phonon Transport Studies Using Silicon-on-Insulator Technology

2013 ◽  
Vol 135 (6) ◽  
Author(s):  
Amy M. Marconnet ◽  
Mehdi Asheghi ◽  
Kenneth E. Goodson
Keyword(s):  
Room Temperature ◽  
Crystalline Silicon ◽  
Phonon Dispersion ◽  
Single Crystal Silicon ◽  
Phonon Transport ◽  
Silicon On Insulator ◽  
Boundary Scattering ◽  
Porous Films ◽  
Crystal Silicon ◽  
20 Nm

Silicon-on-insulator (SOI) technology has sparked advances in semiconductor and MEMs manufacturing and revolutionized our ability to study phonon transport phenomena by providing single-crystal silicon layers with thickness down to a few tens of nanometers. These nearly perfect crystalline silicon layers are an ideal platform for studying ballistic phonon transport and the coupling of boundary scattering with other mechanisms, including impurities and periodic pores. Early studies showed clear evidence of the size effect on thermal conduction due to phonon boundary scattering in films down to 20 nm thick and provided the first compelling room temperature evidence for the Casimir limit at room temperature. More recent studies on ultrathin films and periodically porous thin films are exploring the possibility of phonon dispersion modifications in confined geometries and porous films.

Electron Correlation Effects on the Lattice Dynamics of Sodium and Potassium

1975 ◽  
Vol 53 (16) ◽  
pp. 1507-1512 ◽  
Author(s):  
V. K. Jindal
Keyword(s):  
Dielectric Function ◽  
Lattice Dynamics ◽  
Phonon Dispersion ◽  
Matrix Elements ◽  
Correlation Effects ◽  
Phonon Dispersion Curves ◽  
Electron Correlation Effects ◽  
Experimental Values ◽  
The One ◽  
Sodium And Potassium

The phonon dispersion curves for sodium and potassium have been calculated using the one OPW (orthogonalized plane wave) bare electron matrix elements and the dielectric function of Vashishta and Singwi. Results are compared with experimental results as well as with similar calculations using the dielectric function of Geldart and Taylor. It is found that the screening function of Vashishta and Singwi gives at least as good an agreement with experimental values as obtained from the screening function of Geldart and Taylor. The interionic potentials for these metals have also been calculated and compared with similar calculations done previously. The reason for the appreciable difference between the potentials is discussed.

AB INITIO STUDY OF PHONON DISPERSION AND ELASTIC PROPERTIES OF L12 INTERMETALLICS Ti3Al AND Y3Al

2013 ◽  
Vol 27 (30) ◽  
pp. 1350224 ◽  
Author(s):  
N. ARIKAN ◽  
M. ERSEN ◽  
H. Y. OCAK ◽  
A. İYIGÖR ◽  
A. CANDAN ◽  
...  
Keyword(s):  
First Principles ◽  
Density Functional ◽  
Phonon Dispersion ◽  
High Symmetry ◽  
Generalized Gradient ◽  
Pressure Derivative ◽  
Phonon Dispersion Curves ◽  
Lattice Constants ◽  
Density Functional Perturbation Theory ◽  
Phonon Properties

In this paper, the structural, elastic and phonon properties of Ti 3 Al and Y 3 Al in L1 2( Cu 3 Al ) phase are studied by performing first-principles calculations within the generalized gradient approximation. The calculated lattice constants, static bulk moduli, first-order pressure derivative of bulk moduli and elastic constants for both compounds are reported. The phonon dispersion curves along several high-symmetry lines at the Brillouin zone, together with the corresponding phonon density of states, are determined using the first-principles linear-response approach of the density functional perturbation theory. Temperature variations of specific heat in the range of 0–500 K are obtained using the quasi-harmonic model.

scholarly journals Thermal transport in nanocrystalline Si and SiGe by ab initio based Monte Carlo simulation

2017 ◽  
Vol 7 (1) ◽  
Author(s):  
Lina Yang ◽  
Austin J. Minnich
Keyword(s):  
Thermal Conductivity ◽  
Monte Carlo ◽  
Ab Initio ◽  
Grain Boundaries ◽  
Thermal Transport ◽  
Phonon Scattering ◽  
Phonon Dispersion ◽  
Computational Study ◽  
Phonon Transport ◽  
Nanocrystalline Si

Abstract Nanocrystalline thermoelectric materials based on Si have long been of interest because Si is earth-abundant, inexpensive, and non-toxic. However, a poor understanding of phonon grain boundary scattering and its effect on thermal conductivity has impeded efforts to improve the thermoelectric figure of merit. Here, we report an ab-initio based computational study of thermal transport in nanocrystalline Si-based materials using a variance-reduced Monte Carlo method with the full phonon dispersion and intrinsic lifetimes from first-principles as input. By fitting the transmission profile of grain boundaries, we obtain excellent agreement with experimental thermal conductivity of nanocrystalline Si [Wang et al. Nano Letters 11, 2206 (2011)]. Based on these calculations, we examine phonon transport in nanocrystalline SiGe alloys with ab-initio electron-phonon scattering rates. Our calculations show that low energy phonons still transport substantial amounts of heat in these materials, despite scattering by electron-phonon interactions, due to the high transmission of phonons at grain boundaries, and thus improvements in ZT are still possible by disrupting these modes. This work demonstrates the important insights into phonon transport that can be obtained using ab-initio based Monte Carlo simulations in complex nanostructured materials.

A Monte Carlo Binary Collision Model for  BF 2 Implants into (100) Single‐Crystal Silicon

1996 ◽  
Vol 143 (11) ◽  
pp. 3784-3790 ◽  
Author(s):  
S.‐H. Yang ◽  
C. M. Snell ◽  
S. J. Morris ◽  
S. Tian ◽  
K. Parab ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Single Crystal ◽  
Single Crystal Silicon ◽  
Binary Collision ◽  
Crystal Silicon ◽  
Collision Model

A New Local Electronic Stopping Model for the Monte Carlo Simulation of Arsenic Ion Implantation into (100) Single-Crystal Silicon

1995 ◽  
Vol 389 ◽  
Author(s):  
S.-H. Yang ◽  
S. Morris ◽  
S. Tian ◽  
K. Parab ◽  
A. F. Tasch ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Ion Implantation ◽  
Single Crystal ◽  
Density Functional ◽  
Single Crystal Silicon ◽  
Stopping Power ◽  
Crystal Silicon ◽  
Electronic Density ◽  
New Model ◽  
Electronic Stopping Power

ABSTRACTIn this paper is reported the development and implementation of a new local electronic stopping model for arsenic ion implantation into single-crystal silicon. Monte Carlo binary collision (MCBC) models are appropriate for studying channeling effects since it is possible to include the crystal structure in the simulators. One major inadequacy of existing MCBC codes is that the electronic stopping of implanted ions is not accurately and physically accounted for, although it is absolutely necessary for predicting the channeling tails of the profiles. In order to address this need, we have developed a new electronic stopping power model using a directionally dependent electronic density (to account for valence bonding) and an electronic stopping power based on the density functional approach. This new model has been implemented in the MCBC code, UT-MARLOWE The predictions of UT-MARLOWE with this new model are in very good agreement with experimentally-measured secondary ion mass spectroscopy (SIMS) profiles for both on-axis and off-axis arsenic implants in the energy range of 15-180 keV.

LATTICE DYNAMICS OF MBa2Cu3O7(M=Y, Gd) and YBa2Cu3O6

1989 ◽  
Vol 03 (08) ◽  
pp. 1277-1286 ◽  
Author(s):  
JIE QIN ◽  
YIMIN JIANG
Keyword(s):  
Density Of States ◽  
Phonon Dispersion ◽  
Experimental Investigations ◽  
Phonon Density ◽  
Phonon Density Of States ◽  
Phonon Dispersion Curves ◽  
Rare Earth Atom ◽  
Range Overlap ◽  
Phonon Properties ◽  
Good Agreement

We have presented a lattice dynamical calculation of phonon dispersion curves and one-phonon density of states for the high-T c superconducting MBa 2 Cu 3 O x (M=Y, Gd : x=7, 6) compounds. The model we used is in the framework of a rigid-ion model which includes long-range Coulomb potential and a short-range overlap. The results of calculation give quite good agreement with the available Raman and infrared data, and the measurements of phonon density of states. These results therefore can serve as a guide for further experimental investigations of the phonon properties in M-Ba-Cu-O (M=rare earth atom) system.

A Three-Dimensional Monte Carlo Model for Phosphorus Implants into (100) Single-Crystal Silicon

1997 ◽  
Vol 490 ◽  
Author(s):  
Myung-Sik Son ◽  
Ho-Jung Hwang
Keyword(s):  
Monte Carlo ◽  
Single Crystal ◽  
Room Temperature ◽  
Monte Carlo Model ◽  
Three Dimensional ◽  
Single Crystal Silicon ◽  
Amorphous Region ◽  
Electronic Energy ◽  
Crystal Silicon ◽  
Dynamic Simulation Model

ABSTRACTAn alternative three-dimensional (3D) Monte Carlo (MC) dynamic simulation model for phosphorus implant into (100) single-crystal silicon has been developed which incorporates the effects of channeling and damage. This model calculates the trajectories of both implanted ions and recoiled silicons and concurrently and explicitly affects both ions and recoils due to the presence of accumulative damage. In addition, the model for room-temperature implant accounts for the self-annealing effect using our defined recombination probabilities for vacancies and interstitials saved on the unit volumes. Our model has been verified by the comparison with the previously published SIMS data over commonly used energy range between 10 and 180 keV, using our proposed empirical electronic energy loss model. The 3D formations of the amorphous region and the ultra-shallow junction around the implanted region could be predicted by using our model, TRICSI (TRansport Ions into Crystal-Silicon).

Single Crystal Silicon Membranes

1987 ◽  
Vol 115 ◽  
Author(s):  
Andres Fernandez ◽  
P. Hren ◽  
K. C. Lee ◽  
J. Silcox
Keyword(s):  
Ion Implantation ◽  
Single Crystal ◽  
Single Crystal Silicon ◽  
Silicon Wafers ◽  
Subsequent Annealing ◽  
Crystal Silicon ◽  
Anodic Etching ◽  
Silicon Membranes

ABSTRACTSelf-supporting, thin single crystal membranes can be fabricated from silicon wafers using ion implantation, anodic etching and subsequent annealing. Typically, membranes approximately 1200Å thick and about 250μm in diameter are formed in wafers 4 mil thick. Discs surrounding the membranes can be cut out to provide suitable TEM samples. In this paper, the steps for preparing such samples are presented with as much attention paid to experimental details as possible.

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