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.

使用密度泛函理论计算研究了原始的和Al掺杂的BC ₃纳米片对典型的抗癌药物5-氟尿嘧啶（5FU）的电子敏感性。发现原始的BC ₃向5FU分子的趋势不明显，并且获得的吸附能量为约-4.42kcal / mol。另外，所评估的原始BC _3的电子性能也不受5FU药物的主要影响。Al掺杂显着增强了片材对5FU的反应性和敏感性。5FU吸附导致掺铝BC ₃的HOMO-LUMO间隙显着减小从1.34到1.04 eV，提高了电导率。结果表明，与原始BC ₃不同，Al掺杂薄板可能作为5FU检测的电子传感器成为有前途的候选材料。而且，掺Al的BC ₃的功函数主要受5FU吸附的影响，这显着改变了其表面的场发射电子电流，表明它也可能是用于5FU检测的功函数型传感器。铝掺杂的BC ₃薄板受益于5FU解吸的8.80毫秒的短恢复时间。