闭合团簇接近石墨烯

IF 0.7 Q3 PHYSICS, MULTIDISCIPLINARY
Ilja I. Taljanskij
{"title":"闭合团簇接近石墨烯","authors":"Ilja I. Taljanskij","doi":"10.30970/jps.27.3701","DOIUrl":null,"url":null,"abstract":"The Closed Cluster method (CC method) is applied to find solutions for various calculation problems of the energy band structure of graphene. The essence of the CC method consists in the addition of closing bonds between edge atoms to the usual cluster method in order to eliminate the dangling bonds on the edges of the cluster. We study the cases of an infinite layer of graphene as well as nanoribbons, nanotubes and bilayer graphene. Results for these cases are in agreement to that what was obtained by means of other methods (tight binding approximation and others). By means of the CC method we also study the problem of point defects in graphene and obtain the distortion of the energy spectrum. The energy spectrum of the layer C$_{1-x}$ Si$_{x}$ $(0\\leq x \\leq 1)$ is found as well as the dependence of the energy gap on the concentration of silicon. We show that the energy band structure of C$_{1-x}$ Si$_{x}$ looks like a tunnel transition. Wave functions of graphene in the symmetry points of Brillouin zone are also obtained.","PeriodicalId":43482,"journal":{"name":"Journal of Physical Studies","volume":"199 1","pages":"0"},"PeriodicalIF":0.7000,"publicationDate":"2023-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Closed clusters approach to graphene\",\"authors\":\"Ilja I. Taljanskij\",\"doi\":\"10.30970/jps.27.3701\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"The Closed Cluster method (CC method) is applied to find solutions for various calculation problems of the energy band structure of graphene. The essence of the CC method consists in the addition of closing bonds between edge atoms to the usual cluster method in order to eliminate the dangling bonds on the edges of the cluster. We study the cases of an infinite layer of graphene as well as nanoribbons, nanotubes and bilayer graphene. Results for these cases are in agreement to that what was obtained by means of other methods (tight binding approximation and others). By means of the CC method we also study the problem of point defects in graphene and obtain the distortion of the energy spectrum. The energy spectrum of the layer C$_{1-x}$ Si$_{x}$ $(0\\\\leq x \\\\leq 1)$ is found as well as the dependence of the energy gap on the concentration of silicon. We show that the energy band structure of C$_{1-x}$ Si$_{x}$ looks like a tunnel transition. Wave functions of graphene in the symmetry points of Brillouin zone are also obtained.\",\"PeriodicalId\":43482,\"journal\":{\"name\":\"Journal of Physical Studies\",\"volume\":\"199 1\",\"pages\":\"0\"},\"PeriodicalIF\":0.7000,\"publicationDate\":\"2023-01-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Physical Studies\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.30970/jps.27.3701\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"PHYSICS, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Physical Studies","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.30970/jps.27.3701","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"PHYSICS, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 0

摘要

采用闭簇法求解石墨烯能带结构的各种计算问题。CC方法的实质在于在常规簇法的基础上增加了边缘原子间的闭合键,以消除簇边的悬空键。我们研究了无限层石墨烯以及纳米带、纳米管和双层石墨烯的情况。这些情况的结果与用其他方法(紧密结合近似等)得到的结果一致。利用CC方法研究了石墨烯的点缺陷问题,得到了其能谱的畸变。得到了C层$_{1-x}$ Si $_{x}$$(0\leq x \leq 1)$的能谱以及能隙与硅浓度的关系。我们发现C $_{1-x}$ Si $_{x}$的能带结构看起来像一个隧道跃迁。得到了石墨烯在布里渊区对称点上的波函数。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Closed clusters approach to graphene
The Closed Cluster method (CC method) is applied to find solutions for various calculation problems of the energy band structure of graphene. The essence of the CC method consists in the addition of closing bonds between edge atoms to the usual cluster method in order to eliminate the dangling bonds on the edges of the cluster. We study the cases of an infinite layer of graphene as well as nanoribbons, nanotubes and bilayer graphene. Results for these cases are in agreement to that what was obtained by means of other methods (tight binding approximation and others). By means of the CC method we also study the problem of point defects in graphene and obtain the distortion of the energy spectrum. The energy spectrum of the layer C$_{1-x}$ Si$_{x}$ $(0\leq x \leq 1)$ is found as well as the dependence of the energy gap on the concentration of silicon. We show that the energy band structure of C$_{1-x}$ Si$_{x}$ looks like a tunnel transition. Wave functions of graphene in the symmetry points of Brillouin zone are also obtained.
求助全文
通过发布文献求助,成功后即可免费获取论文全文。 去求助
来源期刊
Journal of Physical Studies
Journal of Physical Studies PHYSICS, MULTIDISCIPLINARY-
CiteScore
1.00
自引率
20.00%
发文量
19
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
确定
请完成安全验证×
copy
已复制链接
快去分享给好友吧!
我知道了
右上角分享
点击右上角分享
0
联系我们:info@booksci.cn Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。 Copyright © 2023 布克学术 All rights reserved.
京ICP备2023020795号-1
ghs 京公网安备 11010802042870号
Book学术文献互助
Book学术文献互助群
群 号:481959085
Book学术官方微信