Extended hückel theory for carbon nanotubes: Band structure and transport properties

Journal of Physical Chemistry A

Volumn 117, Issue 17, 2013, Pages 3650-3654

  Zienert, Andreas ^a   Schuster, Jörg ^b   Gessner, Thomas ^a,b  

^a CHEMNITZ UNIVERSITY OF TECHNOLOGY   (Germany)

^b FRAUNHOFER INSTITUTE FOR ELECTRONIC NANO SYSTEMS ENAS   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO BAND STRUCTURE; ELECTRON TRANSPORT; FINITE LENGTH; METAL ELECTRODES; NEW PARAMETERS; STRUCTURE OF MOLECULES;

ELECTRONIC STRUCTURE; TRANSPORT PROPERTIES;

CARBON NANOTUBES;

CARBON NANOTUBE;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; ELECTRON; QUANTUM THEORY;

ELECTRONS; MOLECULAR STRUCTURE; NANOTUBES, CARBON; QUANTUM THEORY;

EID: 84877035842     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp312586j     Document Type: Article

References (28)

1. Dresselhaus, M. S.; Dresselhaus, G.; Avouris, P. Carbon Nanotubes: Synthesis, Structure, Properties, and Applications; Springer: Berlin, Germany, 2001.
2. Srivastava, N.; Li, H.; Kreupl, F.; Banerjee, K. IEEE Trans. Nanotechnol. 2009, 8, 542-559
3. Naeemi, A.; Meindl, J. D. Annu. Rev. Mater. Res. 2009, 39, 255-275
4. Li, H.; Xu, C.; Banerjee, K. IEEE Des. Test Comput. 2010, 27, 20-31
5. Awano, Y.; Sato, S.; Nihei, M.; Sakai, T.; Ohno, Y.; Mizutani, T. Proc. IEEE 2010, 98, 2015-2031
6. Heinze, S.; Tersoff, J.; Martel, R.; Derycke, V.; Appenzeller, J.; Avouris, P. Phys. Rev. Lett. 2002, 89, 106801
7. Javey, A.; Guo, J.; Wang, Q.; Lundstrom, M.; Dai, H. Nature 2003, 424, 654-657
8. Franklin, A. D.; Luisier, M.; Han, S.-J.; Tulevski, G.; Breslin, C. M.; Gignac, L.; Lundstrom, M. S.; Haensch, W. Nano Lett. 2012, 12, 758-762
9. Sinha, N.; Ma, J.; Yeow, J. T. J. Nanosci. Nanotechnol. 2006, 6, 573-590
10. Mahar, B.; Laslau, C.; Yip, R.; Sun, Y. IEEE Sens. J. 2007, 7, 266-284
11. Hierold, C.; Helbling, T.; Roman, C.; Durrer, L.; Jungen, A.; Stampfer, C. Adv. Sci. Technol. 2008, 54, 343-349
12. Blase, X.; Benedict, L. X.; Shirley, E. L.; Louie, S. G. Phys. Rev. Lett. 1994, 72, 1878-1881
13. Matsuda, Y.; Tahir-Kheli, J.; Goddard, W. A., III. J. Phys. Chem. Lett. 2010, 1, 2946-2950
14. Murrell, J.; Harget, A. Semi-Empirical Self-Consistent-Field Molecular Orbital Theory of Molecules; Wiley-Interscience: New York, 1972.
15. Cerdá, J. I.; Soria, F. Phys. Rev. B 2000, 61, 7965-7971
16. Stokbro, K.; Petersen, D. E.; Smidstrup, S.; Blom, A.; Ipsen, M.; Kaasbjerg, K. Phys. Rev. B 2010, 82, 075420
17. Brandbyge, M.; Mozos, J.-L.; Ordejón, P.; Taylor, J.; Stokbro, K. Phys. Rev. B 2002, 65, 165401
18. Atomistix ToolKit 12.2.0. QuantumWise A/S. www.quantumwise.com.
19. Cerdá, J. I. Extended Hückel Theory (EHT) Parameters for Some Elements and Compounds. http://www.icmm.csic.es/jcerda/EHT-TB/TB/Periodic- Table.html.
20. Kienle, D.; Cerdá, J. I.; Ghosh, A. W. J. Appl. Phys. 2006, 100, 043714
21. Soler, J. M.; Artacho, E.; Gale, J. D.; García, A.; Junquera, J.; Ordejón, P.; Sánchez-Portal, D. J. Phys.: Condens. Matter 2002, 14, 2745-2779
22. Troullier, N.; Martins, J. L. M. Phys. Rev. B 1991, 43, 1993-2006
23. Kleinman, L.; Bylander, D. M. Phys. Rev. Lett. 1982, 48, 1425-1428
24. Nelder, J. A.; Mead, R. Comput. J. 1965, 7, 308-313
25. Zienert, A.; Schuster, J.; Streiter, R.; Gessner, T. Microelectron. Eng. 2013, 10.1016/j.mee.2012.12.018
26. Ouyang, M.; Huang, J.-L.; Cheung, C. L.; Lieber, C. M. Science 2001, 292, 702-705
27. Becke, A. D. J. Chem. Phys. 1993, 98, 5648-5652
28. Stephens, P. J.; Devlin, F. J.; Chabalowski, C. F.; Frisch, M. J. J. Phys. Chem. 1994, 98, 11623-11627