A DFT study on the sulfanilamide interaction with graphyne-like boron nitride nanosheet

To find a nanosensor for detection of sulfanilamide (SA) drug, we computationally investigated its interaction with the pristine and Al-doped graphyne-like boron nitride nanosheets (BN-yne and Al-BN). Our calculations display that the SA drug mainly adsorbs on the B atom of -B=N- linkage of BN-yne via its -SO2 group with adsorption energy of -6.2 kcal/mol. The electronic properties of pristine BN-yne sheet are not sensibly affected by the SA drug. Replacing a B atom of -B=N- linkage by an Al atom significantly increases the reactivity and sensitivity of BN-yne sheet toward the SA drug. The E-g of Al-BN decreases from 2.24 to 1.12 eV, increasing the electrical conductivity. Also, its work function (phi) is considerably reduced from 5.53 to 2.57 eV, increasing the field emission electron current. Finally, a short recovery time about 4.2 s is predicted for the SA desorption from the surface of Al-BN. The SA adsorption energy on the Al-BN decreases from -22.7 kcal/mol in the gas phase to -18.2 kcal/mol in the water solvent. The results indicate that the Al-BN may be a promising electronic and phi-type sensor for the SA drug.