First Principles Study of Work Functions of Single Wall Carbon Nanotubes
- 16 June 2005
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review Letters
- Vol. 94 (23), 236602
- https://doi.org/10.1103/physrevlett.94.236602
Abstract
We perform first principles calculations on work functions of single wall carbon nanotubes, which can be divided into two classes according to tube diameter (). For class I tubes (), work functions lie within a narrow distribution () and show no significant chirality or diameter dependence. For class II tubes (), work functions show substantial changes, with armchair tubes decreasing monotonically with diameter, while zigzag tubes show the opposite trend. Surface dipoles and hybridization effects are shown to be responsible for the observed work function change.
Keywords
This publication has 25 references indexed in Scilit:
- Ab initiostudy of Schottky barriers at metal-nanotube contactsPhysical Review B, 2004
- Ab Initio Study of Doped Carbon Nanotube SensorsNano Letters, 2003
- Carbon Nanotubes as Schottky Barrier TransistorsPhysical Review Letters, 2002
- Work functions of pristine and alkali-metal intercalated carbon nanotubes and bundlesPhysical Review B, 2002
- Localized valence states characteristics and work function of single-walled carbon nanotubes: A first-principles studyPhysical Review B, 2002
- Bandgap closure of a flattened semiconductor carbon nanotube: A first-principles studyApplied Physics Letters, 2000
- Nanotube Molecular Wires as Chemical SensorsScience, 2000
- Band-gap modification by radial deformation in carbon nanotubesPhysical Review B, 1999
- Hybridization effects and metallicity in small radius carbon nanotubesPhysical Review Letters, 1994
- Helical microtubules of graphitic carbonNature, 1991