A new strategy to tune the BNNT band gap upon adsorption of nitrobenzene and its p-substituted derivatives

作者：Singla Preeti; Singhal Sonal; Goel Neetu^*

来源：Structural Chemistry, 2015, 26(1): 239-246.

DOI：10.1007/s11224-014-0470-y

• DFT
• BNNT
• Nitrobenzene
• Adsorption
• Band gap tuning

The BNNTs are known to have a constant band gap of 5.5 eV independent of geometrical parameters. The easy tailoring of band gap of BNNT still remains a challenging task. Our density functional theory-based investigations propose a robust method of tuning the BNNT band gap through its non-covalent functionalization by nitrobenzene derivatives. Our study suggests 52 % reduction in BNNT band gap after binding of nitrobenzene derivatives. Tuning the BNNT band gap after adsorption of nitrobenzene derivatives is shown to be possible within the range of 2.69-3.45 eV owing to remarkable sensitivity to the electron releasing or withdrawing capacity of the functional group attached to nitrobenzene. The specific trend observed in the band gap values (-NH2 > -OCH3 > -OH > -CH3 > -COOH > -CN) is guided by the inductive effect of the substituent attached to nitrobenzene. The present study confirms that the adsorption of nitrobenzene derivatives on the BNNT surface is exothermic and physical in nature. Since adsorption does not cause any structural deformations of the tube, therefore, this method offers advantages in terms of easy desorption and reusability of BNNT.

• 出版日期2015-2