Abstract

In the present work, the relative stability and electronic structures of fluorinated BN monolayers were investigated using first-principles calculations. The studied structures are fluorinated h-BN monolayers in the chair-like and in a boat-like configuration. It is also investigated the effect of typical point defects, namely, anti-sites, the incorporation of a substitutional carbon atom and vacant fluorine decoration. The obtained results indicate that chair-like fully fluorinated BN monolayers are more stable than boat-like configurations. Furthermore, the introduction of a substitutional carbon impurity, as well as the removal of an F atom, induces the appearance of a net magnetic moment. In addition, it is observed that the presence of defects or the absence of an F atom produces significant changes in the band structure when compared with a non-defective fully fluorinated BN layer.

Graphic Abstract

中文翻译：

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氟化氮化硼单层的结构和电子性质

摘要

在本工作中，使用第一性原理研究了氟化BN单层的相对稳定性和电子结构。研究的结构是椅子状和船形的氟化h-BN单层。还研究了典型点缺陷（即反位点，掺入取代碳原子和空置氟装饰）的影响。获得的结果表明，椅子状的完全氟化的BN单层比船状的结构更稳定。此外，引入取代碳杂质以及去除F原子会引起净磁矩的出现。此外，

图形摘要