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Park, Noejung
Computational Physics & Electronic Structure Lab
Research Interests
  • Electronic structure calculation, computational physics, computational material science

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Electronic structure calculations of metal-nanotube contacts with or without oxygen adsorption

Cited 34 times inthomson ciCited 27 times inthomson ci
Title
Electronic structure calculations of metal-nanotube contacts with or without oxygen adsorption
Author
Park, NoejungHong, S
Keywords
INITIO MOLECULAR-DYNAMICS; TOTAL-ENERGY CALCULATIONS; WAVE BASIS-SET; CARBON-NANOTUBE; AL(111) SURFACE; WORK FUNCTION; TRANSISTORS; DISSOCIATION
Issue Date
2005-07
Publisher
AMER PHYSICAL SOC
Citation
PHYSICAL REVIEW B, v.72, no.4, pp. -
Abstract
The Schottky barrier at the metal-nanotube contact has been a prime issue in the nanoscale devices. Here we use ab initio density-functional calculations to investigate the electronic structure and the Fermi level alignment at the metal-nanotube contacts. Consistent with the common concept of the large (small) work function of gold (aluminum) surfaces, the Fermi level of the gold layer is found to be aligned at the valence band edge, while that of the aluminum sits at the conduction band edge of the semiconducting carbon nanotube. However, upon the oxidation, the work function of aluminum surface becomes as large as that of the clean gold surface, causing the Fermi level to be aligned at the valence band edge of the semiconducting nanotube. This suggests that the carrier type of the nanotube field effect transistor could transform from n-type to p-type upon oxygen adsorption on the electrode surface. The oxidation-induced increase of the tunneling barrier is also investigated.
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DOI
10.1103/PhysRevB.72.045408
ISSN
2469-9950
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PHY_Journal Papers
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