Molecular dynamics study of the interactions of small thermal and energetic silicon clusters with crystalline and amorphous silicon surfaces

2001 ◽  
Vol 19 (3) ◽  
pp. 634 ◽  
Author(s):  
Shyam Ramalingam ◽  
Eray S. Aydil ◽  
Dimitrios Maroudas
Keyword(s):  
Molecular Dynamics ◽  
Amorphous Silicon ◽  
Silicon Surfaces ◽  
Silicon Clusters

Multi-Scale Simulations of Silicon Etching by Halides: Effects of Surface Reaction Rates.

2001 ◽  
Vol 677 ◽  
Author(s):  
Matthias Kratzer ◽  
Werner Steinhögl ◽  
Alfred Kersch ◽  
Tanja Sachse ◽  
Volker Höink
Keyword(s):  
Molecular Dynamics ◽  
Amorphous Silicon ◽  
Surface Reaction ◽  
Interatomic Potential ◽  
Reaction Rates ◽  
Plasma Sheath ◽  
Silicon Surfaces ◽  
Kinetic Properties ◽  
Hybrid Plasma ◽  
Feature Evolution

ABSTRACTWe investigate the reactive ion etching of amorphous silicon by halides using a hierarchy of models on different time and length scales. The feature evolution is modeled using a two- dimensional cell based Monte-Carlo feature scale simulator. The fluxes, the energy distributions, and the angular distributions of the wafer-incident particles are provided by a hybrid plasma sheath simulator. The relevant surface reaction rates are calculated by a molecular dynamics simulator using a Stillinger-Weber representation of the interatomic potential. Our investigations show that the surface reaction rates are strongly determined by the particular surface morpho- logy, which, in turn, is strongly influenced by the kinetic properties of the impinging particles. Thus, we link the molecular dynamics simulator into the model as a whole.As results, we present calculations for the etching of amorphous silicon by fluorine, chlorine, and bromine. A Stillinger-Weber representation of the bromine and the silicon-bromine potential which was not yet available in literature is additionally developed. We discuss the different morphologies of halogenated silicon surfaces as a consequence of the energy distri- bution and the angular distribution of the impinging particles. Comparisons of the sputter yield functions of bare amorphous silicon surfaces and corresponding halogenated surfaces exhibit considerable differences, qualitative as well as quantitative.

The role of density reduction in lithiated amorphous silicon: Molecular dynamics and ab-initio studies

2021 ◽  
Author(s):  
Jay Krishan Dora ◽  
Charchit Saraswat ◽  
Ashish Gour ◽  
Sudipto Ghosh ◽  
Natraj Yedla ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Amorphous Silicon ◽  
Density Reduction

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.

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