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

  • P. Snehha
  • V. Nagarajan
  • R. ChandiramouliEmail author


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.

Graphical Abstract


Red phosphorene Nanosheet Cyanogen fluoride Cyanogen chloride Adsorption 



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.

Supplementary material

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Supplementary material 1 (DOCX 1883 KB)


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Authors and Affiliations

  1. 1.School of ComputingSASTRA Deemed UniversityTirumalaisamudram, ThanjavurIndia
  2. 2.School of Electrical & Electronics EngineeringSASTRA Deemed UniversityTirumalaisamudram, ThanjavurIndia

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