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Structural feature and electronic property of an (8, 0) carbon–silicon carbide nanotube heterojunction
- Source :
- Chinese Physics B. 18:734-737
- Publication Year :
- 2009
- Publisher :
- IOP Publishing, 2009.
-
Abstract
- A supercell of a nanotube heterojunction formed by an (8, 0) carbon nanotube (CNT) and an (8, 0) silicon carbide nanotube (SiCNT) is established, in which 96 C atoms and 32 Si atoms are included. The geometry optimization and the electronic property of the heterojunction are implemented through the first-principles calculation based on the density functional theory (DFT). The results indicate that the structural rearrangement takes place mainly on the interface and the energy gap of the heterojunction is 0.31 eV, which is narrower than those of the isolated CNT and the isolated SiCNT. By using the average bond energy method, the valence band offset and the conduction band offset are obtained as 0.71 and −0.03 eV, respectively.
- Subjects :
- Nanotube
Materials science
business.industry
Band gap
General Physics and Astronomy
Nanotechnology
Heterojunction
Carbon nanotube
Carbon nanotube field-effect transistor
law.invention
Carbon nanotube quantum dot
chemistry.chemical_compound
chemistry
law
Silicon carbide
Optoelectronics
Density functional theory
business
Subjects
Details
- ISSN :
- 16741056
- Volume :
- 18
- Database :
- OpenAIRE
- Journal :
- Chinese Physics B
- Accession number :
- edsair.doi...........d3acf1e8dbbe08351294055c821eb483