Pentagraphene (PG), a two-dimensional allotrope of carbon with only five-membered rings, was recently predicted to exhibit a wide band gap, an unusual negative Poisson’s ratio, and robust dynamical and thermal stability. However, its potential properties arising from defect engineering of five-membered rings have not been explored yet. In this work, we explore the C1 vacancy in PG using first-principles density functional calculations. The formation energy of this vacancy is surprisingly within the formation energy window of monovacancy (MV) in graphene. This defect introduces eight midgap levels indicating the possibility of studying the charge states. The charged defect is amphoteric with deep donor and deep acceptor levels. Introducing the vacancy in the sheet renders it inherently ferromagnetic (FM) with a magnetic moment of 4 µ B . Upon further investigating spin polarization in PG, three possible unique magnetic configurations are found to exist: ...

中文翻译：

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通过C1空位调节戊烯的电子和磁性

五碳烯（PG）是仅具有五元环的二维碳同素异形体，最近被预测具有宽禁带宽度，不寻常的负泊松比以及强大的动力学和热稳定性。然而，由于五元环的缺陷工程而产生的潜在性能尚未被探索。在这项工作中，我们使用第一原理密度函数计算探索PG中的C1空位。该空位的形成能令人惊讶地在石墨烯中的单空位（MV）的形成能窗口内。该缺陷引入了八个中间能级，表明有可能研究电荷状态。带电缺陷是两性的，具有深的供体和深的受体水平。在板中引入空位会使其固有的铁磁（FM）磁矩为4 µB。