Sensing of Acetaminophen Drug Using Zn-Doped Boron Nitride Nanocones: a DFT Inspection.

During environmental testing, scientists face the problem of developing and designing a new type of sensor electrode with distinguished stability, high activity, and cost-effectiveness to detect acetaminophen (ACE). Density functional theory (DFT) calculations were used to investigate the interaction and electrical response of Zn-doped and pristine boron nitride nanocones (BNNCs) with and to ACE with the disclination angle of 240°. The adsorption energy for ACE in the Zn-doped was - 56.94 kJ.mol-1. This value for BNNCs was approximately - 26.11 kJ.mol-1. Furthermore, after the adsorption of ACE, the value of band gap (Eg) for Zn-doped BNNCs decreased significantly (from 4.01 to 3.10 eV), thereby increasing the electrical conductivity. However, Eg value of the pristine BNNCs decreased marginally after the adsorption of ACE. Compared with the pristine BNNCs, the Zn-doped BNNCs could be considered promising materials for the detection of ACE and could be employed in electronic sensors. In the Zn-doped BNNCs, the molecular and electrostatic interactions and the creation of Zn-O bond played key roles in the adsorption of ACE. The Zn-doped BNNCs had other merits such as slight recovery time which was approximately 7.09 ms for the desorption of ACE at ambient temperature.