First-principles calculations on electronic properties of single-walled carbon nanotubes for H{sub 2}S gas sensor

Journal Article · Wed Sep 30 04:00:00 EDT 2015 · AIP Conference Proceedings

DOI:https://doi.org/10.1063/1.4930740· OSTI ID:22488945

Muliyati, Dewi ^[1]; Wella, Sasfan A.; Wungu, Triati D. K.,; Suprijadi, ^[2]

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1. Computational Science Study Program, Faculty of Mathematics and Natural Sciences, Institut Teknologi Bandung (Indonesia)
2. Dept. of Physics, Faculty of Mathematics and Natural Sciences, Institut Teknologi Bandung (Indonesia)

In this research, we performed first-principles calculations by means of density functional theory (DFT) to investigate the interaction of H{sub 2}S gas on the surface of single-walled carbon nanotubes (SWNTs). In order to understand the effect of chirality to the electronic structure of SWNTs/H{sub 2}S, the pristine SWNTs was varied to become SWNTs (5,0), (6,0), (7,0), (8,0), (9,0), and (10,0). From the calculation we found that after H{sub 2}S adsorbed on surface of SWNTs, the electronic properties of system changes from semiconductor to metal but not vice versa. It was only SWNTs (5,0), (7,0), (8,0), and (10,0) occuring the changing on its electronic properties behavior, others were remain similar with its initial behavior. In the degassing process, metal return to semiconductor behavior, which is an indication that SWNTs is a good gas sensors, responsive and reversible.

• OSTI ID: 22488945
• Journal Information: AIP Conference Proceedings, Journal Name: AIP Conference Proceedings Journal Issue: 1 Vol. 1677; ISSN APCPCS; ISSN 0094-243X
• Country of Publication: United States
• Language: English

Related Subjects

77 NANOSCIENCE AND NANOTECHNOLOGY
CARBON NANOTUBES
CHIRALITY
DEGASSING
DENSITY FUNCTIONAL METHOD
ELECTRONIC STRUCTURE
HYDROGEN SULFIDES
METALS
SEMICONDUCTOR MATERIALS
SURFACES