A DFT study on the sulfanilamide interaction with graphyne-like boron nitride nanosheet
Zahra Rahmani, Ladan Edjlali, Esmail Vessally, Akram Hosseinian, Parvaneh Delir Kheirollahi Nezhad
Abstract
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 Eg of Al-BN decreases from 2.24 to 1.12 eV, increasing the electrical conductivity. Also, its work function (Φ) 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 Φ–type sensor for the SA drug.