Formation of carbon nanotube semiconductor-metal intramolecular junctions by self-assembly of vacancy defects

TitleFormation of carbon nanotube semiconductor-metal intramolecular junctions by self-assembly of vacancy defects
Publication TypeJournal Article
Year of Publication2007
AuthorsLee GD, Wang CZ, Yu J, Yoon E, Hwang NM, Ho KM
Journal TitlePhysical Review B
Volume76
Pages165413
Date PublishedOct
Type of ArticleArticle
ISBN Number1098-0121
Accession NumberISI:000250620600099
Keywordselectronic-properties, total-energy calculations, wave basis-set
Abstract

Atomistic processes of carbon nanotube semiconductor-metal intramolecular junction formation are investigated by tight-binding molecular dynamics simulations and first-principles total energy calculations. We show that the junctions can be formed by reconstruction of vacancy clusters through a series of generalized Stone-Wales transformations [Chem. Phys. Lett. 128, 501 (1986)]. Our simulations suggest a mechanism for synthesis of carbon nanotube semiconductor-metal intramolecular junctions with specific locations and controlled sizes and show the possibility of application to nanoelectronic devices. Our simulations study also provides a microscopic explanation to the superplastic deformation in single-wall carbon nanotubes.

DOI10.1103/PhysRevB.76.165413
Alternate JournalPhys. Rev. B