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Ab Initio Modeling of Contact Structure Formation of Carbon Nanotubes and Its Effect on Electron Transport

Published online by Cambridge University Press:  01 February 2011

Weiqi Luo ,
Karthik Ravichandran ,
Wolfgang Windl  and
Leonardo R.C. Fonseca
Weiqi Luo
Affiliation:
[email protected], The Ohio State University, Department of Materials Science and Engineering, 2041 College Road, Columbus, OH, 43210, United States
Karthik Ravichandran
Affiliation:
[email protected], The Ohio State University, Columbus, OH, 43210, United States
Wolfgang Windl
Affiliation:
[email protected], The Ohio State University, Columbus, OH, 43210, United States
Leonardo R.C. Fonseca
Affiliation:
[email protected], Universidade Estadual de Campinas, Campinas, 13083-870, Brazil
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Abstract

Carbon nanotube (CNT) devices are studied as a possible alternative to the current silicon based CMOS technology. The contacts between CNTs and metal electrodes in such devices exert great influence on the device performance. In this study, ab-initio temperature accelerated dy-namics are performed to study the contact formation between CNTs and Ti electrodes. Results indicate that CNTs undergo significant structural deformation, resulting in a significant decrease of the device conductance. This finding may explain the discrepancy between experimental and simulated results in molecular devices. However, more effects may need to be taken into account as we discuss for the example of the size effect of CNTs.

Keywords

nanoscaleelectrical propertiesC
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 1081: Symposium P – Carbon Nanotubes and Related Low-Dimensional Materials , 2008 , 1081-P07-25
Copyright
Copyright © Materials Research Society 2008

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