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First-principles analysis of the detection of amine vapors using an antimonene electroresistive molecular device

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Abstract

The nonequilibrium Green’s function and density functional theory methods are employed to investigate the electronic and adsorption properties of diethylamine (DEA), monoethylamine (MEA), and trimethylamine (TMA) organic molecules on an antimonene nanosheet (SbNS). The electron transitions between the organic molecules and the SbNS base material are examined based on the projected density-of-states spectrum and energy band structure. Furthermore, the electron transfer when the organic molecules are adsorbed onto the surface of SbNS is studied based on the bandgap energy, average energy gap variation, Bader charge transfer, and adsorption energy. The mixed physisorption–chemisorption of the organic molecules DEA, MEA, and TMA onto SbNS are explored based on the mentioned attributes. Moreover, the current–voltage (I–V) characteristics and the plot of the electron transitions confirm the utility of the SbNS base material to form a chemiresistive sensor for detecting reducing compounds such as DEA, MEA, and TMA in vapor form.

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Acknowledgements

The authors wish to express their sincere thanks to Nano Mission Council [no. SR/NM/NS-1011/2017(G)], Department of Science and Technology, India for financial support.

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

    R. Bhuvaneswari, V. Nagarajan & R. Chandiramouli

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Bhuvaneswari, R., Nagarajan, V. & Chandiramouli, R. First-principles analysis of the detection of amine vapors using an antimonene electroresistive molecular device. J Comput Electron 18, 779–790 (2019). https://doi.org/10.1007/s10825-019-01346-y

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