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. GRAPHICAL ABSTRACT

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磺胺类与石墨炔类氮化硼纳米片相互作用的 DFT 研究

为了找到一种用于检测磺胺 (SA) 药物的纳米传感器，我们通过计算研究了其与原始​​和 Al 掺杂的石墨炔类氮化硼纳米片（BN-yne 和 Al-BN）的相互作用。我们的计算表明，SA 药物主要通过其 -SO2 基团吸附在 BN-yne 的 -B=N- 键的 B 原子上，吸附能为 -6.2 kcal/mol。原始 BN-yne 片的电子特性不受 SA 药物的明显影响。用 Al 原子替换 -B=N- 键的 B 原子显着增加了 BN-yne 片对 SA 药物的反应性和敏感性。Al-BN 的 Eg 从 2.24 eV 降低到 1.12 eV，提高了电导率。此外，其功函数 (Φ) 从 5.53 eV 显着降低至 2.57 eV，从而增加了场发射电子电流。最后，短暂的恢复时间大约为 4。从 Al-BN 表面解吸 SA 预计需要 2 秒。在 Al-BN 上的 SA 吸附能从气相中的 -22.7 kcal/mol 降低到水溶剂中的 -18.2 kcal/mol。结果表明，Al-BN 可能是用于 SA 药物的有前途的电子和 Φ 型传感器。图形概要