2D g-C3N4 monolayer for amino acids sequencing

Xiao Feng Zhao, Pritam Kumar Panda, Deobrat Singh, Xiao Yong Yang, Yogendra Kumar Mishra, Rajeev Ahuja*

*Corresponding author for this work

Research output: Contribution to journalJournal articleResearchpeer-review


An analog of graphene, graphitic carbon nitride (g-C3N4), is a promising metal-free conjugated polymer, owing to its excellent performance in biosensing and photocatalysis. We have demonstrated the adsorption of twenty-five amino acids (AA) employing DFT-D3 correction method of Grimme's dispersion and the non-equilibrium Green's function (NEGF) for describing the coherent transport in molecular devices coupled with adsorption energies, substrate-adsorbate distances, the density of states, charge transfer mechanism, molecular dynamics, work function, and bonding patterns. We have also depicted the current-voltage (I–V) characteristics where the curves of current vs. bias voltage (I–Vb) display a distinct response for each AA. Furthermore, we have illustrated the anti-bacterial mechanism of g-C3N4 utilizing bioinformatics study and compared it with DFT studies. We found evidence of a difference in transport, electronic as well as molecular mechanisms reinforcing the possibility of g-C3N4 applications based on sensors for AA sequencing of proteins, water-disinfection technique, and microbial control.

Original languageEnglish
Article number146609
JournalApplied Surface Science
Publication statusPublished - 30. Oct 2020


  • AA sequencing
  • Density functional theory
  • Electronic transport
  • Microbial control
  • Molecular docking

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    Zhao, X. F., Panda, P. K., Singh, D., Yang, X. Y., Mishra, Y. K., & Ahuja, R. (2020). 2D g-C3N4 monolayer for amino acids sequencing. Applied Surface Science, 528, [146609]. https://doi.org/10.1016/j.apsusc.2020.146609