Possible Sensing Ability of Boron Nitride Nanosheet and its Al– and Si–Doped Derivatives for Methimazole Drug by Computational Study

In this research, we studied the most stable configurations, electronic properties, and interactions between pristine and Al- and Si-doped boron nitride nanosheet BNNS and the methimazole drug MM by using Density Functional Theory (DFT) calculations. The results indicate that MM can be physically interacting into the pristine while chemically interacts with Al- and Si-doped BNNS. With the weak interaction and low change in Eg between BNNS and MM, this system seems is not suitable for potential sensing while Si-doped BNNS indicates a suitable interaction and high change in Eg during absorption of MM; showing a good candidate for a sensing device. The Al-doped BNNS shows a strong interaction with MM that leads to a high recovery time; indicating this system is suitable for decomposition of MM.