فهرست نشریات علمی دسترسی آزاد ایران

Density functional theory (DFT) calculations were carried out to examine the electronic sensing behavior of pristine and Al doped BC₃ nanosheets toward the thiopropamine (TP) molecule. For the pristine BC₃ sheet, TP adsorption results in only a weak interaction, as reflected by the low adsorption energy and the negligible modification of its electronic structure. In contrast, substitutional Al doping dramatically enhances the sensitivity of the BC₃ nanosheet toward TP. Upon adsorption, the HOMO–LUMO energy gap of the Al doped BC₃ decreases markedly from 1.12 eV to 0.97 eV, implying a substantial increase in electrical conductivity and a pronounced electronic response. This strong bandgap modulation clearly demonstrates that Al doped BC₃ is significantly more effective than pristine BC₃ for use as an electronic sensor for TP detection. Moreover, TP adsorption induces a considerable variation in the work function of the Al doped BC₃ nanosheet, indicating that this system can also operate efficiently as a work function based (Φ type) sensor. Notably, the Al doped BC₃ surface exhibits an ultra fast recovery time of 8.11 ms during TP desorption, underscoring its excellent potential for rapid, reversible, and reusable sensing applications.