Increasing the work function of borophene over a large range is crucial for the development of borophene-based anode materials for highly efficient electronic devices. In this study, the effect of fluorine adsorption on the structures and stabilities, particularly on the work function, of α-borophene (BBP), was systematically investigated via first-principles density functional theory. The calculations indicated that BBP was well-stabilized by fluorine adsorption and the work functions of metallic fluorine-adsorbed BBPs (F_n-BBPs) sharply increased with increasing fluorine content. Moreover, the work function of F-BBP was close to that of the frequently used anode material Au and even, for other F_n-BBPs, higher than that of Pt. Furthermore, we have comprehensively discussed the factors, including substrate deformation, charge transfer, induced dipole moment, and Fermi and vacuum energy levels, affecting the improvement of work function. Particularly, we have demonstrated that the charge redistribution of the substrate induced by the bonding interaction between fluorine and the matrix predominantly contributes to the observed increase in the work function. Additionally, the effect of fluorine adsorption on the increase in the work function of BBP was significantly stronger than that of silicene or graphene. Our results concretely support the fact that F_n-BBPs can be extremely attractive anode materials for electronic device applications.

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通过氟吸附赋予具有高功函数的 α-硼烯：第一性原理研究

在大范围内增加硼烯的功函数对于开发用于高效电子设备的硼烯基负极材料至关重要。在这项研究中，通过第一性原理密度泛函理论系统地研究了氟吸附对 α-硼烯 (BBP) 结构和稳定性的影响，特别是对功函数的影响。计算表明，BBP 被氟吸附很好地稳定，金属氟吸附 BBP（F _n -BBP）的功函数随着氟含量的增加而急剧增加。此外，F-BBP 的功函数接近常用负极材料 Au 的功函数，甚至对于其他 F _n-BBPs，高于Pt。此外，我们还综合讨论了影响功函数改善的因素，包括衬底变形、电荷转移、感应偶极矩、费米能级和真空能级。特别是，我们已经证明，由氟和基体之间的键合相互作用引起的基底电荷重新分布主要有助于观察到的功函数增加。此外，氟吸附对 BBP 功函数增加的影响明显强于硅烯或石墨烯。我们的结果具体支持这样一个事实，即 F _n -BBP 可以成为对电子设备应用极具吸引力的负极材料。