Open AccessStudy on the electronic structure and optical properties of B-doped single-walled carbon nanotubes for formaldehyde adsorption
Author(s) -
Lijuan Zhang,
Huifang Hu,
Zhiyong Wang,
Yan Wei,
JinFeng Jia
Publication year - 2010
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.59.527
Subject(s) - carbon nanotube , materials science , adsorption , formaldehyde , photoelectric effect , absorption (acoustics) , reflection (computer programming) , density functional theory , doping , absorption spectroscopy , binding energy , spectral line , electronic structure , carbon fibers , optical properties of carbon nanotubes , analytical chemistry (journal) , nanotechnology , atomic physics , chemistry , optics , composite number , optoelectronics , nanotube , computational chemistry , composite material , organic chemistry , physics , astronomy , computer science , programming language
The binding energy, electronic structures, optical absorption and reflection spectra of the formaldehyde (HCHO) adsorption on B-doped single-walled (8,0) carbon nanotubes have been investigated using density functional theory based on first principles. The calculated results show that the B-doped SWCNT is sensitive to HCHO, the binding energy increases, peaks in absorption and reflection spectra increase, the peak height decreases and shows blue shift in the lower energy region, and there appears a distinct peak in HCHO adsorption on B-doped carbon nanotubes at the energy of E=172 eV. The results have been discussed theoretically. B-doped single-walled carbon nanotubes are expected to be used to design sensors and photoelectric device for monitoring formaldehyde.