Evaluate the potential of BC3 nanosheet in the recognition Methamphetamine drug concentration in the human body: Insights from simulation in the field of medicine

Abstract

In the present study, monolayer nanosheets of boron carbide (BC3) with both perfect and imperfect structures were compared to the conventional Methamphetamine (MAF) medication using density functional theory (DFT). The findings demonstrated poor interactions between BC3 and MAF, which led to low MAF sensitivity in flawless nanosheets. This study examined the effects of single and double vacancy (SV and DV) defects in the nanosheets in order to better understand how the drug and nanosheet interact. It was discovered that the adsorption energies of MAF onto SV-BC3 and DV-BC3 were roughly −25.61 and −16.86 kcal/mol, respectively. These findings show the extent of the drug-nanosheet interaction. The bandgap and work function of the defective nanosheets were dramatically altered by this adsorption. And yet, during drug adsorption, the perfect BC3 changed mostly in its bandgap, with just a minor change in the work function. Therefore, imperfect nanosheets may act as both Φ-type and electronic sensors for MAF, while an ideal nanosheet may only act as an electronic detector for MAF. Noticeably, the adsorption energy shifted with increasing dielectric constant. In addition, the drug adsorption of DV-BC3 resulted in notable modifications to its magnetic properties.