Molecular interaction with defected h-BN

Nicholas Mondinos, Mohammednoor Altarawneh, Amun Amri, Willey Yun Hsien Liew, Gerrard Eddy Jai Poinern, Zhong Tao Jiang

Research output: Contribution to journalArticlepeer-review

1 Citation (Scopus)


Density functional theory simulations studied molecular (Phenol, pyridine, oxygen, and carbon monoxide) interactions with defected h-BN (boron nitride) monolayer structures. The simulation comprised of a supercell modelling the monolayers which contained mono-vacancies (boron or nitrogen) and Stone-Wales defect. Predictions from this analysis indicate that h-BN with vacancies are more reactive to CO and phenol when compared with the Stone-Wales defected configurations. Reacted products entail semiconductor characteristics with a band gap residing in the range 2.6 to 3.96 eV. Outcomes herein reveal a relatively strong interaction of phenol and pyridine, in comparison with smaller diatomic O2 and CO, with defect BN surfaces. A wide array of properties was computed to elucidate an insight into the observed interactive behaviour, including Bader charge's; local atomic spin polarisation magnetic moments in the vacancy region, and energy band gap of the reaction outcome. These results should be useful in applications that target deployment of BN-based materials in optoelectronic devices, physical–chemical sensors.

Original languageEnglish
Article number113911
JournalComputational and Theoretical Chemistry
Publication statusPublished - Nov 2022


  • Bader charge
  • Defects
  • Density functional theory
  • Magnetic moments
  • Stone-Wales
  • h-BN

ASJC Scopus subject areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry


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