Fluorouracil drug sensing characteristics of pristine and Al-doped BC3 nanosheets: Quantum chemical study

Abstract

The electronic sensitivity of pristine and Al-doped BC3 nanosheets toward a typical anticancer drug namely, 5-fluorouracil (5FU) was investigated using density functional theory calculations. It was found the pristine BC3 tendency toward 5FU molecules is not noticeably high, and the obtained adsorption energy is about −4.42 kcal/mol. Additionally, the evaluated electronic properties of pristine BC3 are not mainly affected by the 5FU drug as well. The Al-doping significantly enhances the reactivity and sensitivity of the sheet toward 5FU. The 5FU adsorption results in a noticeable reduction of the HOMO-LUMO gap of the Al-doped BC3 from 1.34 to 1.04 eV, increasing the electrical conductivity. It shows that the Al-doped sheet may be a promising candidate as an electronic sensor for 5FU detection, unlike the pristine BC3. Also, the work function of Al-doped BC3 is mainly affected by 5FU adsorption which significantly changes the field emission electron current from its surface, demonstrating that it may be also a work function type sensor for 5FU detection. The Al-doped BC3 sheet benefits from a short recovery time of 8.80 ms for 5FU desorption.