By the importance of developing detection materials and devices, the current work was done to provide molecular insights into the exploration of amphetamine (AMP) adsorbents/sensors through the density functional theory (DFT) assessments of carbon (g-C) and boron nitride (g-BN) graphdiyne nanosheets. Since AMP could be very harmful in an overdose level, then its careful detection is very important for employing the appropriate emergency cares and activities. The optimization calculations were performed to stabilize the structures of singular models and their corresponding AMP@g-C and AMP@g-BN complex, in which a higher strength was found for the formation AMP@g-C complex. Bothe complexes were stable enough to be recognized based on their formations and also by monitoring the variations of frontier molecular orbital features. The results indicated that the formation of AMP@g-BN complex could be used for an immediately detection whereas the formations of AMP@g-C complex could be used for a timely detection. Both complexes were found reusable based on the formation of non-covalent interactions between the substances, in which the stabilities and molecular orbitals features proposed both of g-C and g-BN nanosheets as suitable adsorbent/sensor materials of AMP substance for developing novel detection materials and devices.
