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NO分子间隙掺杂对含有空位缺陷的有限尺寸石墨烯片体系的性能影响

发表时间:2018-04-13  浏览量:1018  下载量:78
全部作者: 王骞,丁宗玲,孙进,徐起,张东东,张苗,黄燕
作者单位: 安徽大学物理与材料科学学院;中国科学院上海技术物理研究所红外物理国家重点实验室
摘 要: 采用基于密度泛函理论的第一性原理方法,选取含有少数碳原子空位缺陷的矩形和菱形有限尺寸石墨烯片体系为基础构型,针对NO分子间隙掺杂对含有空位缺陷的有限尺寸石墨烯片的几何结构和电子结构特性的影响进行系统研究,并计算得到各个体系的最稳定结构和体系的总态密度。结果表明,NO分子间隙掺杂更有助于使有限尺寸的石墨烯片形成稳定结构,同时,NO分子的引入对体系的电子结构特性具有一定的影响和调控作用。随着空位缺陷数目的增加,总态密度出现一定的蓝移。相对于矩形结构体系,菱形石墨烯片体系结构更加稳定,且菱形体系总态密度的蓝移效应更显著。
关 键 词: 计算物理学;空位缺陷;间隙掺杂;态密度;石墨烯
Title: Effect of NO interstitial doping on the characteristics of finite-sized graphene systems with vacancy defects
Author: WANG Qian, DING Zongling, SUN Jin, XU Qi, ZHANG Dongdong, ZHANG Miao, HUANG Yan
Organization: School of Physics and Materials Science, Anhui University; National Laboratory for Infrared Pyhsics, Shanghai Institute of Technical Physics (SITP) of the Chinese Academy of Sciences
Abstract: The first principle method based on the density functional theory is used. The paper chooses the rectangular and diamond finite-sized graphene systems containing a few carbon vacancies as the basic configuration. The influence of NO interstitially doping on the geometrical structure and electronic structure of finite-sized graphene containing vacancy defects has been studied. The most stable structure and total density of states have been calculated. The results show that the interstitial doping of NO molecules is more conducive to form the stable structure of finite-sized graphene. Meanwhile, the introduction of NO molecules has a certain influence and manipulation on the electronic structure properties of the systems. With the increase of the number of vacancy defects, the total density of states has a certain blue shift. Compared with the rectangular system, the diamond system is more stable, and the blue shift effect of the total density of states for the diamond system is more significant.
Key words: computational physics; vacancy defect; interstitial doping; density of states; graphene
发表期数: 2018年4月第7期
引用格式: 王骞,丁宗玲,孙进,等. NO分子间隙掺杂对含有空位缺陷的有限尺寸石墨烯片体系的性能影响[J]. 中国科技论文在线精品论文,2018,11(7):725-730.
 
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