# Adsorption effect of $$\mathrm{SO}_{2}$$ SO 2 and $$\mathrm{CO}_{2}$$ CO 2 gas molecules on ZnSe nanotube devices: first principles analysis

Adsorption effect of $$\mathrm{SO}_{2}$$ SO 2 and $$\mathrm{CO}_{2}$$ CO 2 gas... ZnSe nanotubes were constructed and optimized in order to analyze the adsorption behaviour of environmentally hazardous gases such as $$\hbox {SO}_{2}$$ SO 2 and $$\hbox {CO}_{2}$$ CO 2 by using density functional analysis. Different sites on the nanotubes, such as Zn and Se, were studied for adsorption energy, Mullikan population and the recovery time of the ZnSe nanotube during the adsorption process. The obtained results show that compared to $$\hbox {SO}_{2}$$ SO 2 molecules, the ZnSe nanotubes are more reactive to $$\hbox {CO}_{2}$$ CO 2 molecules. To study the electronic transport properties of the ZnSe nanotubes with and without gas molecules, a two-probe system was constructed and the transport properties were studied by implementing a non-equilibrium Green’s function. The transport properties were analyzed in terms of the device density of states, transmission curves and the V–I characteristics. The results confirm that the ZnSe nanotubes are more favourable for $$\hbox {CO}_{2}$$ CO 2 molecules compared to the $$\hbox {SO}_{2}$$ SO 2 molecules. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Journal of Computational Electronics Springer Journals

# Adsorption effect of $$\mathrm{SO}_{2}$$ SO 2 and $$\mathrm{CO}_{2}$$ CO 2 gas molecules on ZnSe nanotube devices: first principles analysis

, Volume 17 (1) – Oct 23, 2017
9 pages

Publisher
Springer Journals
Subject
Engineering; Mathematical and Computational Engineering; Electrical Engineering; Theoretical, Mathematical and Computational Physics; Optical and Electronic Materials; Mechanical Engineering
ISSN
1569-8025
eISSN
1572-8137
D.O.I.
10.1007/s10825-017-1091-7
Publisher site
See Article on Publisher Site

### Abstract

ZnSe nanotubes were constructed and optimized in order to analyze the adsorption behaviour of environmentally hazardous gases such as $$\hbox {SO}_{2}$$ SO 2 and $$\hbox {CO}_{2}$$ CO 2 by using density functional analysis. Different sites on the nanotubes, such as Zn and Se, were studied for adsorption energy, Mullikan population and the recovery time of the ZnSe nanotube during the adsorption process. The obtained results show that compared to $$\hbox {SO}_{2}$$ SO 2 molecules, the ZnSe nanotubes are more reactive to $$\hbox {CO}_{2}$$ CO 2 molecules. To study the electronic transport properties of the ZnSe nanotubes with and without gas molecules, a two-probe system was constructed and the transport properties were studied by implementing a non-equilibrium Green’s function. The transport properties were analyzed in terms of the device density of states, transmission curves and the V–I characteristics. The results confirm that the ZnSe nanotubes are more favourable for $$\hbox {CO}_{2}$$ CO 2 molecules compared to the $$\hbox {SO}_{2}$$ SO 2 molecules.

### Journal

Journal of Computational ElectronicsSpringer Journals

Published: Oct 23, 2017

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