A density functional theory evaluation on silicon doped boron nitride nanocones: ibuprofen drug sensing characterisation

ABSTRACT

Calculations based on the first principle density functional theory have been performed to evaluate the electrical response of Si-doped and pristine boron nitride nanocones (BNNCs) to ibuprofen (IBP) drug sensor at room temperature. The adsorption of IBP causes a significant decrease in the Si-doped BNNCs E_g (from 4.60 to 3.31 eV), thereby, the electrical conductivity has also increased. While the E_g value of pristine BNNCs was reduced slightly after IBP adsorption. It indicates that the Si-doped BNNCs compared to pristine state could be an appropriate candidate for IBP detection and may be used in the electronic sensors. Furthermore, the work function of Si-doped BNNCs is influenced by the IBP adsorption and the work function of doped and pristine BNNCs are reduce about 17.09% and 13.97%, respectively. It could also be a work function based sensor for the detection of IBP. The Si-doped BNNCs have also the advantage of short recovery time about 37.58 ms for desorption of IBP.

KEYWORDS:

• DFT
• born nitride nanocones
• silicon doping
• sensor

Disclosure statement

No potential conflict of interest was reported by the author(s).