Theoretical study of non-covalent adsorption of thiophene on boron nitride nanotubes

چکیده مقاله

We studied non-covalent functionalization of zigzag (9, 0) boron nitride nanotubes (BNNTs) with heterocyclic aromatic rings (thiophene) using first principles calculations in the solid state. Adsorption energy (Eads), equilibrium molecule-tube distance (d), band gap energy (Eg), the lowdin charge and the Fermi level energy (EF) were obtained. The interaction between nanotubes and the thiophene molecule (C4H4S) leads to decrease the band gap energy between conduction and valence bands and the conductivity increases. Our results showed that noncovalent functionalization of BNNTs by thiophene molecule is an efficient way to control the electronic properties of BNNTs.