scholarly journals Molecular Dynamics Simulation for Intrinsic Stress Caused by Surface Oxidation on Hydrogenated Amorphous Silicon

2017 ◽  
Vol 66 (12) ◽  
pp. 950-956
Author(s):  
Yohei TAMURA ◽  
So TAKAMOTO ◽  
Shunsuke IMAIZUMI ◽  
Reiko SAITO ◽  
Sachiyo ITO ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Amorphous Silicon ◽  
Hydrogenated Amorphous Silicon ◽  
Surface Oxidation ◽  
Dynamics Simulation ◽  
Intrinsic Stress ◽  
Hydrogenated Amorphous

Molecular Dynamics Simulation of Hydrogenated Amorphous Silicon with Tersoff Potential

1994 ◽  
Vol 336 ◽  
Author(s):  
Tatsuya Ohira ◽  
Takaji Inamuro ◽  
Takeshi Adachi
Keyword(s):  
Thin Film ◽  
Molecular Dynamics ◽  
Amorphous Silicon ◽  
Film Growth ◽  
Interatomic Potential ◽  
Hydrogenated Amorphous Silicon ◽  
Thin Film Growth ◽  
Dynamics Simulation ◽  
Growth Processes ◽  
Hydrogenated Amorphous

ABSTRACTA Molecular dynamics method with a Many-body Tersoff-type interatomic potential has been being applied to analyses of hydrogenated Amorphous silicon (a-Si:H) thin-film growth processes. As a first step toward film growth simulations, Molecular dynamics simulations of SiH3 radical, which would be a significant precursor for the a-Si:H thin-film growth processes, and a-Si:H formation with a rapid quenching method have been performed by developing new Tersoff-type interatomic potential between Si and H in this study. Visualization of SiH3 radical dynamics by computer graphics has made it possible to observe the inversion and rotation of SiH3 radical, which had been predicted by infrared diode-laser spectroscopie measurement in other group. In addition, visualization of the a-Si:H sample has helped us to find that there are some microcavities in the sample and that there are two kinds of hydrogen in the sample, gathering closely together while lying scattered, which had been predicted in IR absorption experimental results.

Computer-Generated Structural Models for a-Si:H

1988 ◽  
Vol 141 ◽  
Author(s):  
Laurent J. Lewis ◽  
Normand Mousseau ◽  
FranÇois Drolet
Keyword(s):  
Molecular Dynamics ◽  
Boundary Conditions ◽  
Amorphous Silicon ◽  
Periodic Boundary ◽  
Hydrogenated Amorphous Silicon ◽  
Structural Models ◽  
Periodic Boundary Conditions ◽  
Dynamics Simulations ◽  
Hydrogenated Amorphous ◽  
Good Agreement

AbstractA new algorithm for generating fully-coordinated hydrogenated amorphous silicon models with periodic boundary conditions is presented. The hydrogen is incorporated into an a-Si matrix by a bond-switching process similar to that proposed by Wooten, Winer, and Weaire, making sure that four-fold coordination is preserved and that no rings with less than 5 members are created. After each addition of hydrogen, the structure is fully relaxed. The models so obtained, to be used as input to molecular dynamics simulations, are found to be in good agreement with experiment. A model with 12 at.% H is discussed in detail.

scholarly journals Molecular-dynamics simulation of thermal conductivity in amorphous silicon

1991 ◽  
Vol 43 (8) ◽  
pp. 6573-6580 ◽  
Author(s):  
Young Hee Lee ◽  
R. Biswas ◽  
C. M. Soukoulis ◽  
C. Z. Wang ◽  
C. T. Chan ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Amorphous Silicon ◽  
Dynamics Simulation

Dose effects on amorphous silicon sputtering by argon ions: A molecular dynamics simulation

1997 ◽  
Vol 81 (3) ◽  
pp. 1488-1494 ◽  
Author(s):  
Luis A. Marqués ◽  
José E. Rubio ◽  
Martı́n Jaraı́z ◽  
Luis A. Bailón ◽  
Juan J. Barbolla
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Amorphous Silicon ◽  
Dynamics Simulation ◽  
Dose Effects ◽  
Argon Ions
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