DFT study the application of carbon nitride monolayer with graphenylene networks for sensing of carmustine drug

In this study, the sensor performance of a graphenylene-like carbon nitride (GPY-CN) monolayer toward the drug Carmustine (CM) was systematically investigated using first-principles calculations. Key properties inclusive of density of states (DOS), charge transfer (CT), adsorption energy (E_ad) analysis before and after drug adsorption, and recovery time have been thoroughly examined. Adsorption site with maximum stability exhibited an adsorption energy of -0.885 eV, indicating strong binding affinity between CM and the GPY-CN surface. Significant CT from monolayer to CM molecule confirmed effective electronic interaction and drug's electron-accepting characteristic. DOS analysis revealed notable modifications in the electronic structure upon adsorption, supporting the material's high sensitivity to CM. The calculated sensor response value of 4.31 further demonstrated the excellent responsiveness of GPY-CN to the drug molecule. Moreover, the desorption recovery time was found to be remarkably short, highlighting the potential for rapid sensor regeneration. These findings collectively establish GPY-CN as a promising nanoscale platform for sensitive, selective, and fast detection of CM, with potential applications in biomedical diagnostics and environmental monitoring.