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Study of the stability of hydrogenated amorphous silicon using tight-binding molecular dynamics

Yang, Runyu and Singh, Jai (1998). Study of the stability of hydrogenated amorphous silicon using tight-binding molecular dynamics. Journal of Non-Crystalline Solids,240(1-3):29-34.

Document type: Journal Article
Citation counts: Scopus Citation Count Cited 11 times in Scopus Article | Citations

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Title Study of the stability of hydrogenated amorphous silicon using tight-binding molecular dynamics
Author Yang, Runyu
Singh, Jai
Journal Name Journal of Non-Crystalline Solids
Publication Date 1998
Volume Number 240
Issue Number 1-3
ISSN 0022-3093   (check CDU catalogue open catalogue search in new window)
Scopus ID 2-s2.0-0032475689
Start Page 29
End Page 34
Total Pages 6
Place of Publication Amsterdam, Netherlands
Publisher Elsevier
HERDC Category C1 - Journal Article (DEST)
Abstract We have developed a tight-binding molecular dynamics (TBMD) approach for simulating the Si-H bonds in hydrogenated amorphous silicon (a-Si:H) systems. Using our approach, it has been possible to generate the structure models of a-Si:H with different hydrogen concentrations. The calculated radial distribution function (RDF) of our models agree with experimental results. We have also calculated the total average energy per silicon atom in our models and found it to be minimum when the hydrogen concentration is in the range of 8-14%. This minimum implies that the a-Si:H models are most stable in this hydrogen concentration range, which agrees very well with the experimental results.
Keywords S180
H170
M280
DOI http://dx.doi.org/10.1016/S0022-3093(98)00713-3   (check subscription with CDU E-Gateway service for CDU Staff and Students  check subscription with CDU E-Gateway in new window)
 
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