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

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Abstract

The transport properties of a \(\hbox {Zn}_{2}\hbox {SnO}_{4}\) device along with adsorption properties of \(\hbox {NO}_{2}\) gas molecules on \(\hbox {Zn}_{2}\hbox {SnO}_{4}\) (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 \(\hbox {NO}_{2}\) molecules. I–V characteristics demonstrate the variation in the current upon adsorption of \(\hbox {NO}_{2}\) gas molecules on the ZTO device. The findings of the present study clearly suggest that ZTO molecular devices can be used to detect \(\hbox {NO}_{2}\) gas molecules in the trace level.

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  1. School of Electrical and Electronics Engineering, SASTRA University, Tirumalaisamudram, Thanjavur, 613 401, India

    V. Nagarajan, G. Dhivya & R. Chandiramouli

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  1. V. Nagarajan
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  2. G. Dhivya
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Correspondence to R. Chandiramouli.

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Nagarajan, V., Dhivya, G. & Chandiramouli, R. First-principles investigation on transport properties of \(\hbox {Zn}_{2}\hbox {SnO}_{4}\) molecular device and response toward \(\hbox {NO}_{2}\) gas molecules. J Comput Electron 17, 1–8 (2018). https://doi.org/10.1007/s10825-017-1047-y

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