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 Carbon
nanotube electronics – quantum chemical and transport
modeling
Carbon Nanotube (CNT) applications in the electronics arena
are complicated by
the necessity to control:
intrinsic properties of individual tubes (chirality, defect
density, end-cap structure);
and (2) manipulation (assembly, metallization/contacts, chemical
functionalization,
doping). While many such problems are being tackled in cutting-edge
experimental
research, it is crucial to simultaneously gather theoretical
insight on how electronic
properties depend on the intrinsic structure of CNTs as well
as on the manipulation/modification they could be subjected
to for specific applications.
This talk will discuss a few recent computational studies
of CNTs in the general area of electronics,
displays, and sensors: (1) effect of adsorbates on CNT-based
field-emission displays [1];
(2) CNT-strain-controlled nano electromechanical sensors (NEMS)
[2, 3]; (3) the sensitivity of
topological defects on CNT action as chemical sensors [4];
and (4) assessing the quality of
metal-CNT contacts [5].
The work employed theoretical techniques ranging from molecular
mechanics based on classical force
fields, quantum chemistry based on Density Functional Theory
(DFT), and electronic transport based
on non-equilibrium Green’s Function (NEGF).
References
1. A. Maiti, J. Andzelm, N. Tanpipat, and P. von Allmen,
Phys. Rev. Lett. 87, 155502 (2001).
2. A. Maiti, A. Svizhenko, and M. P. Anantram, Phys.
Rev. Lett. 88, 126805 (2002).
3. A. Maiti, News & Views, Nature Materials
2, 440 (2003).
4. J. Andzelm, N. Govind, and A. Maiti, Chem. Phys.
Lett., in press (2006).
5. A. Maiti and A. Ricca, Chem. Phys. Lett.
395, 7 (2004).
Amitesh Maiti is a computational staff member at Lawrence
Livermore National Laboratory, where he models materials properties
of national and technological importance. His research problems
span multiple length-scales ranging from the atomistic through
the mesoscale to the continuum, and employ diverse theoretical
techniques. A PhD in condensed matter theory from the University
of California at Berkeley, Dr. Maiti has authored/co-authored
more than 80 scientific papers, as well as a recent book on
molecular modeling techniques in materials cience.
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