Study the Adsorption of Letrozole Drug on the Silicon Doped Graphdiyne Monolayer: a DFT Investigation

In the current study, by employing first-principles computations, adsorption behavior of letrozole (LET) was investigated on pristine graphdiyne nanosheet (GDY) as well Si-doped (SiGDY). According to energy, charge transfer value, and change in bang gap tendency GDY towards LET is insignificant. However, interaction with SiGDY strong energy approximately − 19.20 kcal/mol. addition, associated electrical conductivity increased 23.53 % following LET. The results show that can be employed an electronic sensor detect Furthermore, detected water phase based magnitude solvation energy. Finally, a considerable charge-transfer between precondition for molecule proper binding energies, which delivers Si atoms significant positive charge.