Potential application of pristine and Al-doped graphyne-like BN nanosheet for detection of anticancer fluorouracil...

We studied the potential application of the pristine and Al-doped graphyne-like BN nanosheets (Al-BN-yne) in 5-fluorouracil (5-FU) drug detection using DFT calculations. The 5-FU drug preferentially adsorbed via its oxygen atom on the B atom of pristine BN-yne with adsorption energy of - 11.7 kcal/mol and no effect on its electronic properties. Replacing a B atom by an Al atom significantly increased the sensitivity and reactivity of BN-yne to the 5-FU drug. Upon the 5-FU interaction with the Al-BN-yne, an energy of 20.3 kcal/mol is released, and the E_g of Al-BN-yne significantly decreased from 4.83 to 3.80 eV, increasing the electrical conductance. Thus, the Al-BN-yne sheet can generate an electronic signal after the 5-FU drug adsorption, being a promising electronic sensor for 5-FU detection. We predicted that the recovery time for 5-FU drug desorption from the Al-BN-yne sheet surface is 0.07 s, demonstrating that it benefits from a short recovery time.