Abstract The reactivity and electronic sensitivity of pristine, B-doped graphyne (BG) and Si-doped graphyne (SiG) sheet toward the methanol gas adsorption were explored by calculation of density functional theory. It was discovered that the pristine graphyne unstably adsorbs the methanol gas with a -6.28 kcal.mol-1 adsorption strength. Also, the evaluated electronic properties of pristine graphyne are not sensitive toward methanol gas. The doping process improves neither the reactivity nor sensitivity of graphyne to methanol, while the Si-doping enhances the reactivity and has a significant impact on the sensitivity. The HOMO-LUMO gap of SiG considerably reduces from 2.59 to 2.04 eV via methanol adsorption, increasing the electrical conductivity. It indicates that the SiG sheet may be a promising electronic sensor for methanol detection, unlike the BG and pristine graphyne. Also, the adsorption of methanol on the SiG largely affects its work function which significantly alters the field emission electron current from its surface, demonstrating that it might also be a working function form of methanol detection sensor. The SiG sheet benefits from a quick recovery time of 1.38 ms for desorption of methanol.

中文翻译：

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评估原始、B 和 Si 掺杂石墨炔对甲醇的电子灵敏度：DFT 研究

摘要 通过密度泛函理论计算，研究了原始、掺硼石墨炔（BG）和掺硅石墨炔（SiG）薄片对甲醇气体吸附的反应性和电子灵敏度。发现原始石墨炔以-6.28 kcal.mol-1 的吸附强度不稳定地吸附甲醇气体。此外，原始石墨炔的评估电子特性对甲醇气体不敏感。掺杂过程既没有提高石墨炔对甲醇的反应性，也没有提高其敏感性，而 Si 掺杂增强了反应性并对敏感性有显着影响。SiG 的 HOMO-LUMO 间隙通过甲醇吸附从 2.59 eV 显着降低到 2.04 eV，从而提高了电导率。这表明 SiG 片可能是一种很有前途的甲醇检测电子传感器，与 BG 和原始石墨炔不同。此外，甲醇在 SiG 上的吸附很大程度上影响了其功函数，这显着改变了其表面的场发射电子电流，表明它也可能是甲醇检测传感器的一种功函数形式。SiG 片材受益于甲醇解吸的 1.38 ms 快速恢复时间。