Investigation of the interaction of furan molecule with (9, 0) boron nitride nanotubes

چکیده مقاله

In this paper, we studied the electronic and structural properties of furan/zigzag boron nitride nanotubes (BNNTs). The interaction between BNNTs and heterocyclic aromatic molecule including furan (C4H4O) has been studied using first principles calculations in solid state. Adsorption energy (Eads), equilibrium molecule-tube distance (d), band gap energy (Eg) and the Fermi level energy (EF) were obtained. The hybridization between the furan molecular and BNNTs leads to decreases the energy gap between conduction and valence bands so that the conductivity increases. The DFT calculation also showed that non-covalent functionalization of BNNTs with heterocyclic aromatic molecule can give rise to new impurity states within the band gap of pure BNNTs.