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Interaction Behavior of Cyanogen Fluoride and Chloride Gas Molecules on Red Phosphorene Nanosheet: A DFT Study

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Abstract

The adsorption of cyanogen fluoride and chloride gas molecules on red phosphorene (RP) nanosheet was investigated using the first-principles calculation. We confirmed the geometric solidity of RP nanosheet using the formation energy and the energy band gap is detected to be 0.72 eV. The most stable adsorption configurations of cyanogen halides are studied by energy band gap variation, Bader charge transfer, and adsorption energy. We observed the physisorption type of interaction upon exposure of cyanogen halides on RP nanosheet. Furthermore, the band gap structure along with the density of states spectrum indicates the physisorption of cyanogen halide on RP nanosheet. The variation in the band gap upon adsorption leads to modify the resistance of RP nanosheet. The findings show that RP nanosheets can be used to detect the presence of cyanogen chloride and fluoride.

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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 & Technology, India for financial support.

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  1. School of Computing, SASTRA Deemed University, Tirumalaisamudram, Thanjavur, 613 401, India

    P. Snehha

  2. School of Electrical & Electronics Engineering, SASTRA Deemed University, Tirumalaisamudram, Thanjavur, 613 401, India

    V. Nagarajan & R. Chandiramouli

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Snehha, P., Nagarajan, V. & Chandiramouli, R. Interaction Behavior of Cyanogen Fluoride and Chloride Gas Molecules on Red Phosphorene Nanosheet: A DFT Study. J Inorg Organomet Polym 29, 954–963 (2019). https://doi.org/10.1007/s10904-018-01070-3

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