Recently synthesized two-dimensional (2D) boron, borophene, exhibits a novel metallic behavior rooted in the s–p orbital hybridization, distinctively different from other 2D materials such as sulfides/selenides and semi-metallic graphene. This unique feature of borophene implies new routes for charge delocalization and band gap opening. Herein, using first-principles calculations, we explore the routes to localize the carriers and open the band gap of borophene via chemical functionalization, ribbon construction, and defect engineering. The metallicity of borophene is found to be remarkably robust against H- and F-functionalization and the presence of vacancies. Interestingly, a strong odd–even oscillation of the electronic structure with width is revealed for H-functionalized borophene nanoribbons, while an ultra-high work function (∼7.83 eV) is found for the F-functionalized borophene due to its strong charge transfer to the atomic adsorbates.

中文翻译：

---

探索硼烯的电荷定位和带隙开放：一项第一性原理研究

最近合成的二维（2D）硼硼苯表现出源自s-p轨道杂化的新颖金属行为，与其他2D材料（例如硫化物/硒化物和半金属石墨烯）明显不同。borophene的这一独特功能暗示了电荷离域和带隙开放的新途径。在这里，我们使用第一性原理计算，探索了定位载流子并通过以下途径打开硼苯的带隙的途径：化学功能化，碳带构造和缺陷工程。发现硼烷的金属性对H-和F-官能化以及空位的存在非常坚固。有趣的是，对于H-官能化的硼烯纳米带，电子结构具有很宽的宽度具有很强的奇偶振荡，而由于F-官能化的硼烯具有很强的电荷转移能力，因此它具有超高的功函（〜7.83 eV）。原子吸附物。