# First-principles investigation on transport properties of $$\hbox {Zn}_{2}\hbox {SnO}_{4}$$ Zn 2 SnO 4 molecular device and response toward $$\hbox {NO}_{2}$$ NO 2 gas molecules

First-principles investigation on transport properties of $$\hbox {Zn}_{2}\hbox {SnO}_{4}$$... The transport properties of a $$\hbox {Zn}_{2}\hbox {SnO}_{4}$$ Zn 2 SnO 4 device along with adsorption properties of $$\hbox {NO}_{2}$$ NO 2 gas molecules on $$\hbox {Zn}_{2}\hbox {SnO}_{4}$$ Zn 2 SnO 4 (ZTO) molecular devices are investigated with density functional theory using the non-equilibrium Green’s function technique. The transmission spectrum and device density of states spectrum confirm the changes in HOMO–LUMO energy level due to transfer of electrons between the ZTO-based material and the $$\hbox {NO}_{2}$$ NO 2 molecules. I–V characteristics demonstrate the variation in the current upon adsorption of $$\hbox {NO}_{2}$$ NO 2 gas molecules on the ZTO device. The findings of the present study clearly suggest that ZTO molecular devices can be used to detect $$\hbox {NO}_{2}$$ NO 2 gas molecules in the trace level. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Journal of Computational Electronics Springer Journals

# First-principles investigation on transport properties of $$\hbox {Zn}_{2}\hbox {SnO}_{4}$$ Zn 2 SnO 4 molecular device and response toward $$\hbox {NO}_{2}$$ NO 2 gas molecules

, Volume 17 (1) – Aug 5, 2017
8 pages

/lp/springer_journal/first-principles-investigation-on-transport-properties-of-hbox-zn-2-ucwuicQFFt
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/s10825-017-1047-y
Publisher site
See Article on Publisher Site

### Abstract

The transport properties of a $$\hbox {Zn}_{2}\hbox {SnO}_{4}$$ Zn 2 SnO 4 device along with adsorption properties of $$\hbox {NO}_{2}$$ NO 2 gas molecules on $$\hbox {Zn}_{2}\hbox {SnO}_{4}$$ Zn 2 SnO 4 (ZTO) molecular devices are investigated with density functional theory using the non-equilibrium Green’s function technique. The transmission spectrum and device density of states spectrum confirm the changes in HOMO–LUMO energy level due to transfer of electrons between the ZTO-based material and the $$\hbox {NO}_{2}$$ NO 2 molecules. I–V characteristics demonstrate the variation in the current upon adsorption of $$\hbox {NO}_{2}$$ NO 2 gas molecules on the ZTO device. The findings of the present study clearly suggest that ZTO molecular devices can be used to detect $$\hbox {NO}_{2}$$ NO 2 gas molecules in the trace level.

### Journal

Journal of Computational ElectronicsSpringer Journals

Published: Aug 5, 2017

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