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 (E_g) for Zn-doped BNNCs decreased significantly (from 4.01 to 3.10 eV), thereby increasing the electrical conductivity. However, E_g 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.