On the electronic structure of WS2 nanotubes

Gotthard Seifert; Humberto Terrones; Mauricio Terrones; Gerd Jungnickel; Thomas Frauenheim

doi:10.1016/S0038-1098(00)00047-8

On the electronic structure of WS₂ nanotubes

Gotthard Seifert, Humberto Terrones, Mauricio Terrones, Gerd Jungnickel, Thomas Frauenheim

Research output: Contribution to journal › Article › peer-review

129 Scopus citations

Abstract

Electronic properties of WS₂ nanotubes have been studied using the Density Functional Based Tight Binding method (DFTB). We show that WS₂ nanotubes are all semiconducting possessing a non zero moderate gap. Only for zig-zag (n, 0) nanotubes the band gap tends to vanish for very small tube diameters (<10 angstroms). The (n, n) tubes exhibit an indirect gap of similar size as the direct gap in (n, 0) nanotubes of comparable diameter.

Original language	English (US)
Pages (from-to)	245-248
Number of pages	4
Journal	Solid State Communications
Volume	114
Issue number	5
DOIs	https://doi.org/10.1016/S0038-1098(00)00047-8
State	Published - Apr 11 2000

All Science Journal Classification (ASJC) codes

General Chemistry
Condensed Matter Physics
Materials Chemistry

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10.1016/S0038-1098(00)00047-8

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abstract = "Electronic properties of WS2 nanotubes have been studied using the Density Functional Based Tight Binding method (DFTB). We show that WS2 nanotubes are all semiconducting possessing a non zero moderate gap. Only for zig-zag (n, 0) nanotubes the band gap tends to vanish for very small tube diameters (<10 angstroms). The (n, n) tubes exhibit an indirect gap of similar size as the direct gap in (n, 0) nanotubes of comparable diameter.",

author = "Gotthard Seifert and Humberto Terrones and Mauricio Terrones and Gerd Jungnickel and Thomas Frauenheim",

note = "Funding Information: We thank R. Tenne and E. Hernandez for fruitful discussions. We are grateful to the Royal Society (MT, HT), The Mexican Academy of Science (HT), CONACYT-M{\'e}xico (HT), DGAPA- UNAM ES 107-296 (HT) and the S{\"a}chsische Ministerium f{\"u}r Wissenschaft und Kunst (“Neue Materialien f{\"u}r nanostrukturierte Funktionselemente”) (GS) for financial assistance.",

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AU - Seifert, Gotthard

AU - Terrones, Humberto

AU - Terrones, Mauricio

AU - Jungnickel, Gerd

AU - Frauenheim, Thomas

N1 - Funding Information: We thank R. Tenne and E. Hernandez for fruitful discussions. We are grateful to the Royal Society (MT, HT), The Mexican Academy of Science (HT), CONACYT-México (HT), DGAPA- UNAM ES 107-296 (HT) and the Sächsische Ministerium für Wissenschaft und Kunst (“Neue Materialien für nanostrukturierte Funktionselemente”) (GS) for financial assistance.

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Y1 - 2000/4/11

N2 - Electronic properties of WS2 nanotubes have been studied using the Density Functional Based Tight Binding method (DFTB). We show that WS2 nanotubes are all semiconducting possessing a non zero moderate gap. Only for zig-zag (n, 0) nanotubes the band gap tends to vanish for very small tube diameters (<10 angstroms). The (n, n) tubes exhibit an indirect gap of similar size as the direct gap in (n, 0) nanotubes of comparable diameter.

AB - Electronic properties of WS2 nanotubes have been studied using the Density Functional Based Tight Binding method (DFTB). We show that WS2 nanotubes are all semiconducting possessing a non zero moderate gap. Only for zig-zag (n, 0) nanotubes the band gap tends to vanish for very small tube diameters (<10 angstroms). The (n, n) tubes exhibit an indirect gap of similar size as the direct gap in (n, 0) nanotubes of comparable diameter.

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On the electronic structure of WS₂ nanotubes

Abstract

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