论文标题
在金属底物上生长的唯一苯丙烯：氧对Al的作用的理论研究（111）
Growing borophene on metal substrates: a theoretical study of the role of oxygen on Al(111)
论文作者
论文摘要
从金属底物的电荷转移稳定了蜂窝硼苯，其电子赤字否则会破坏$π$键入的2D原子网络的六边形秩序。但是，底物与硼叠层之间的耦合可能会导致形成强的化学键，从而损害叠加剂的电子性质。在本文中，我们介绍了一项理论研究，该研究基于最先进的密度功能和遗传性优化技术，即在Al上生长的唯一的硼苯的电子和结构特性（111）（111），重点介绍了氧气对底物和覆盖物之间耦合强度的影响。尽管我们的结果证实了AL-B键的形成，但他们还预测，氧掺杂会减少铝和唯一唯一的氧气之间的电荷转移，从而可以调节其强度，并为在工业应用中为2D支持的2D支持的硼苯甲板的电子特性铺平了道路。我们的研究通过对氧化苯乙烯-AL（111）界面的热力学稳定性的彻底研究完成。
Charge transfer from a metal substrate stabilizes honeycomb borophene, whose electron deficit would otherwise spoil the hexagonal order of a $π$-bonded 2D atomic network. However, the coupling between the substrate and the boron overlayer may result in the formation of strong chemical bonds that would compromise the electronic properties of the overlayer. In this paper we present a theoretical study, based on state-of-the-art density-functional and genetic-optimization techniques, of the electronic and structural properties of borophene grown on Al(111), with emphasis on the impact of oxygen on the strength of the coupling between substrate and overlayer. While our results confirm the formation of Al-B bonds, they also predict that oxygen doping reduces charge transfer between aluminum and borophene, thus allowing modulation of their strength and paving the way to engineering the electronic properties of 2D-supported borophene sheets for industrial applications. Our study is completed by a thorough study of the thermodynamic stability of the oxygenated borophene-Al(111) interface.
