Physical Adsorption of N-containing Heterocycles on Hexagonal Boron Nitride: DFT-D3 Study

Authors I.K. Petrushenko

Irkutsk National Research Technical University, 83, Lermontov Str., 664074 Irkutsk, Russia

Е-mail [email protected]
Issue Volume 10, Year 2018, Number 2
Dates Received 11 January 2018; revised manuscript received 26 April 2018; published online 29 April 2018
Citation I.K. Petrushenko, J. Nano- Electron. Phys. 10 No 2, 02010 (2018)
PACS Number(s) 31.15.E –, 61.48.De, 68.43. – h, 68.43.Bc.
Keywords DFT (28) , Hexagonal boron nitride, Nitrogen (6) , Heterocycle, Physisorption, Graphene (23) .

In this paper, the physical adsorption of five different N-containing organic heterocycle molecules and benzene on hexagonal boron nitride (h-BN) has been studied using dispersion-corrected density functional theory (DFT-D3). Adsorption energies (Ea) have been obtained for all studied molecules, and it has been shown that Ea for pyridazine is maximal one. Electronic properties of the molecule/h-BN complexes have also been obtained. DFT-D3 calculations show that all the studied molecules, except pyridazine, introduce only minor changes in the HOMO-LUMO gap of h-BN upon the physisorption. Thus, the physisorption of N-containing heterocycle molecules on the h-BN plane through noncovalent van der Waals interactions represents a simple method to add arbitrary functionality to h-BN, preserving its electronic properties undisturbed. Additionally, the comparison of Ea for the adsorption on graphene, h-BN and their hybrid structure has been made.

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