Acta Phys. -Chim. Sin. ›› 2018, Vol. 34 ›› Issue (5): 537-542.doi: 10.3866/PKU.WHXB201710161

Special Issue: Special issue for Chemical Concepts from Density Functional Theory

• ARTICLE • Previous Articles     Next Articles

Adsorption of Hydrazoic Acid on Pristine Graphyne Sheet: A Computational Study

Jyotirmoy DEB,Debolina PAUL,David PEGU,Utpal SARKAR*()   

  • Received:2017-08-02 Published:2018-01-24
  • Contact: Utpal SARKAR
  • Supported by:
    JD is thankful to Department of Science and Technology, New Delhi, India for the INSPIRE Fellowship Award (Grant No. DST/INSPIRE Fellowship/2015/IF150892)


Herein we have investigated the interaction between hydrazoic acid (HN3) and a pristine graphyne system based on density functional theory (DFT) method using generalized gradient approximation. The van der Waals dispersion correction is also considered for predicting the possibility of using the graphyne system for detection of hydrazoic acid. Pristine graphyne has a band gap of 0.453 eV, which decreases to 0.424 eV when HN3 is adsorbed on graphyne. The electrical conductivity of HN3-adsorbed graphyne is greater than that of its pristine counterpart. Charge transfer analysis reveals that the HN3-adsorbed graphyne system behaves as an n-type semiconductor; however, its pristine analogue acts as an intrinsic semiconductor. Pristine graphyne has zero dipole moment; however, its interaction with HN3 increases its dipole moment. The electronic properties of graphyne is significantly influenced by the presence of HN3, leading to the possibility of designing graphyne-based sensors for HN3 detection.

Key words: Graphyne, HN3 molecule, DFT, Electronic property, Adsorption, Gas sensor