论文标题
通过与硼和氧气掺杂五烯 - 石膏双层的磁性特性
Tuning Magnetic Properties of Penta-Graphene Bilayers Through Doping with Boron and Oxygen
论文作者
论文摘要
Penta-Graphene（PG）是一种碳同质量，由于其有趣的可再生能源应用特性，该碳学位群体最近引起了材料科学界的关注。尽管以其纯正形式不稳定，但已表明功能化可以稳定其结构。出现的一个问题是，使用这种程序是否也可以进一步改善其出色的电子特性。由于PG双层同时呈现SP $^2 $和SP $^3 $碳平面，因此它由一个灵活的候选人进行电磁特性调整。在这项工作中，我们执行密度函数理论模拟，以研究如何通过替代掺杂而调节PG双层的电子和结构特性。具体而言，当将硼用作掺杂剂物种时，我们观察到不同磁性的出现。另一方面，在用氧气掺杂的情况下，Sp $^2 $平面中键的破裂不会引起材料中的磁矩。
Penta-graphene (PG) is a carbon allotrope that has recently attracted the attention of the materials science community due to its interesting properties for renewable energy applications. Although unstable in its pure form, it has been shown that functionalization may stabilize its structure. A question that arises is whether its outstanding electronic properties could also be further improved using such a procedure. As PG bilayers present both sp$^2$ and sp$^3$ carbon planes, it consists of a flexible candidate for functionalization tuning of electromagnetic properties. In this work, we perform density functional theory simulations to investigate how the electronic and structural properties of PG bilayers can be tuned as a result of substitution doping. Specifically, we observed the emergence of different magnetic properties when boron was used as dopant species. On the other hand, in the case of doping with oxygen, the rupture of bonds in the sp$^2$ planes does not induce a magnetic moment in the material.
