论文标题
聚苯胺（C3N）和石墨烯单层中点缺陷的结构，电子和磁性：比较研究
Structural, electronic and magnetic properties of point defects in polyaniline (C3N) and graphene monolayers: A comparative study
论文作者
论文摘要
新合成的二维聚苯胺（C3N）在结构上与石墨烯相似，具有有趣的电子，磁性，光学和热性能。由于石墨烯中的点缺陷导致有趣的特征，例如在所有碳材料中的磁化，我们执行密度函数理论计算以研究空位和石 - 韦尔斯类型点缺陷，从而产生了有趣的特征。我们将这些缺陷的结构，电子和磁性与石墨烯中的结构，电子和磁性进行比较和对比。尽管C3N的单VACACANCAS和石 - 孔缺陷导致与石墨烯类似的重建，但Divacancies显示出不同的几何特征。与石墨烯不同，C3N中的所有空缺都具有金属特征，因为化学计量变化，具有低配位原子的那些磁性磁矩具有有限的磁矩。我们进一步研究了重建结构的鲁棒性以及通过施加拉伸和压缩双轴应变的磁矩变化。我们发现，在有限的频带隙的优势下，C3N中的点缺陷是适用于未来Spintronics应用的好候选者。
The newly synthesized two-dimensional polyaniline (C3N) is structurally similar to graphene, and has interesting electronic, magnetic, optical, and thermal properties. Motivated by the fact that point defects in graphene give rise to interesting features, like magnetization in an all carbon material, we perform density functional theory calculations to investigate vacancy and Stone-Wales type point defects in monolayer C3N. We compare and contrast the structural, electronic and magnetic properties of these defects with those in graphene. While monovacancies and Stone-Wales defects of C3N result in reconstructions similar to those in graphene, divacancies display dissimilar geometrical features. Different from graphene, all vacancies in C3N have metallic character because of altered stoichiometry, those which have low-coordinated atoms have finite magnetic moments. We further investigate the robustness of the reconstructed structures and the changes in the magnetic moments by applying tensile and compressive biaxial strain. We find that, with the advantage of finite band gap, point defects in C3N are qualified as good candidates for future spintronics applications.
