Electronic Structure of Si-Doped BN Nanotubes Using X-ray Photoelectron Spectroscopy and First-Principles Calculation
- Title
- Electronic Structure of Si-Doped BN Nanotubes Using X-ray Photoelectron Spectroscopy and First-Principles Calculation
- Authors
- Cho, Yong Jae; Kim, Chang Hyun; Kim, Han Sung; Park, Jeunghee; Choi, Hyun Chul; Shin, Hyun-Joon; Gao; null
- Date Issued
- 2009-01
- Publisher
- American Chemical Society
- Abstract
- Silicon (Si)-doped multiwalled boron nitride nanotubes (BNNTs) were synthesized via thermal chemical vapor deposition. Electron energy-loss spectroscopy revealed that 5% of Si atoms were homogeneously doped into the BNNTs. X-ray absorption and photoelectron spectroscopy measurements demonstrated that the Si-B and Si-N bonding structures are produced, where both structures reduce the 7 bonding states of the BN sheets. The valence band analysis indicates that the Si doping decreases the band gap by about 1.7 eV. The first principles calculation of the Si-doped double-walled BNNTs suggests two distinctive doping structures
contiguous Si-Si bonding structures along the tube axis and a local hollow nitrogen-rich pyridine-like structure with a lone electron pair. It also predicts that the 4% Si-doped defective structures reduce the band gap of the BNNTs by 1.6 eV, which is in qualitative agreement with our experimental results.
- Keywords
- BORON-NITRIDE NANOTUBES; AB-INITIO; MOLECULAR-DYNAMICS; WALLED NANOTUBES; CARBON NANOTUBE; BC2N
- URI
- https://oasis.postech.ac.kr/handle/2014.oak/29179
- DOI
- 10.1021/CM802559M
- ISSN
- 0897-4756
- Article Type
- Article
- Files in This Item:
- There are no files associated with this item.
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