First-Principles Study on Migration and Coalescence of Point Defects in Monolayer Graphene
First-Principles Study on Migration and Coalescence of Point Defects in Monolayer Graphene
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单层石墨烯点缺陷迁移与聚结的第一性原理研究
DOI：
10.1021/jp405130c
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发表时间：
2013-08
影响因子：
3.7
通讯作者：
Lee, Shuit-Tong
中科院分区：
文献类型：
--
作者：
Hou, Tingjun;Li, Youyong;Chan, K. S.;Lee, Shuit-Tong
石墨烯因其优异的性能而成为一种很有前途的材料。可以人为地创建点缺陷并定制/改善原始石墨烯的相对特性。有缺陷的石墨烯是电子设备和传感器的潜在材料。在辐照或热处理下，缺陷可能扩散并聚集在一起。在这里，我们利用密度泛函理论（DFT）来说明点缺陷的迁移和聚结过程。我们发现单空位（SV）缺陷的存在会刺激另一个 SV 缺陷的迁移，将它们聚集在一起并形成相邻的单空位缺陷。相邻的单个空位缺陷可以组合成双空位缺陷，我们研究了其路径。我们还研究了双空位缺陷的结构重排，并得出了不同类型双空位缺陷的相对稳定性。此外，我们发现双空位缺陷[V2 (5-8-5)缺陷]已准备好被邻近的吸附原子缺陷修复。相比之下，双空位缺陷[V2 (55...
Graphene is a promising material due to its outstanding properties. Point defects can be created artificially and tailor/improve the relative properties of pristine graphene. Defective graphene is potential material for electronic devices and sensors. Under irradiation or heat treatment, defects may diffuse and aggregate together. Here we perform density functional theory (DFT) to illustrate the migration and coalescence processes of the point defects. We find that the presence of single-vacancy (SV) defect stimulates the migration of another SV defect to bring them together and form the adjacent single vacancy defects. The adjacent single vacancy defects can combine into a divacancy defect, and we study the path. We also study the structural rearrangement of divacancy defect and conclude the relative stability of different types of divacancy defects. In addition, we find that divacancy defect [V2 (5-8-5) defect] is ready to be healed by a neighboring adatom defect. In comparison, divacancy defect [V2 (55...
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影响因子：
3.7
作者：
Lusk, Mark T.;Wu, David T.;Carr, Lincoln D.
通讯作者：
Carr, Lincoln D.
影响因子：
4.1
作者：
Hongyu Zhang;Mingwen Zhao;Xinmei Yang;H. Xia;Xiangdong Liu;Yueyuan Y. Xia
通讯作者：
Hongyu Zhang;Mingwen Zhao;Xinmei Yang;H. Xia;Xiangdong Liu;Yueyuan Y. Xia
石墨烯中五边形-七边形缺陷增强和减弱强度的本质
影响因子：
41.2
作者：
Wei, Yujie;Wu, Jiangtao;Dresselhaus, Mildred
通讯作者：
Dresselhaus, Mildred
影响因子：
56.9
作者：
Girit, Caglar Oe;Meyer, Jannik C.;Zettl, A.
通讯作者：
Zettl, A.
影响因子：
41.2
作者：
R. Telling;C. Ewels;A. A. El-Barbary-A.;M. Heggie
通讯作者：
R. Telling;C. Ewels;A. A. El-Barbary-A.;M. Heggie