自然科学版
陕西师范大学学报(自然科学版)
物理学
过渡金属原子链对双层石墨烯纳米带的电磁性质的调控
PDF下载 ()
解忧1*, 张卫涛1, 曹松1, 吴秀1, 庞绍芳1, 张建民2
(1 西安科技大学 理学院,陕西 西安 710054;2 陕西师范大学 物理学与信息技术学院,陕西 西安 710119)
解忧,男,教授,硕士生导师,研究方向为纳米电子学。E-mail: xieyou@xust.edu.cn
摘要:
采用基于密度泛函理论的第一性原理方法,系统地研究了过渡金属(TM=V、Cr、Mn、Fe、Co、Ni)原子链对AB型双层石墨烯纳米带(BGR)结构和电磁性质的调控规律。所有吸附体系都能够形成稳定结构\[GTMG\]。对于不同TM,V吸附BGR体系最为稳定。对于原子链吸附在BGR不同位置,边缘吸附时稳定性最高。电荷从TM原子链转移到近邻碳原子,形成的离子键有助于增强复合体系的稳定性。TM原子链吸附在BGR不同位置上,导致了不同的电子结构和磁性。形成的复合体系中\[GCrG\]2、\[GCrG\]4、\[GMnG\]2、\[GMnG\]4、\[GFeG\]1和\[GCoG\]2体系具有半金属特性,其他体系具有半导体或金属性质。Ni原子吸附体系的磁矩为零。V原子链吸附在纳米带最边缘位置时磁矩较小,其他位置的磁矩均为零。复合体系\[GTMG\](Mn、Fe、Cr、Co)的磁性较强且其磁矩大小按照Mn、Fe、Cr、Co的顺序降低,原子链中两个不同位置(A类和B类)原子的磁矩呈现明显的边缘效应。研究结果表明,结构稳定性、电子性质和磁性均与双层石墨烯纳米带的边缘效应有关,这种边缘效应带来了丰富的电磁性质,能够扩展石墨烯的应用范围。
关键词:
双层石墨烯纳米带;过渡金属;电子结构;磁性;第一性原理
收稿日期:
2018-05-08
中图分类号:
O469
文献标识码:
A
文章编号:
1672-4291(2018)06-0054-07
基金项目:
国家自然科学基金(11702213);陕西省自然科学基金(2013JM8004)
Doi:
The modulation of electronic and magnetic properties of bilayer graphene nanoribbons by zigzag transition metal chains
XIE You1*, ZHANG Weitao1, CAO Song 1, WU Xiu1, PANG Shaofang1, ZHANG Jianmin2
(1 College of Science, Xi′an University of Science and Technology, Xi′an 710054, Shaanxi, China;2 School of Physics and Information Technology, Shaanxi Normal University, Xi′an 710119, Shaanxi, China)
Abstract:
The modulated regulation of electronic and magnetic properties have been studied for the zigzag transition metal(TM= V, Cr, Mn, Fe, Co, Ni) atomic chains intercalated AB stacked bilayer graphene nanoribbons (BGR) with ten atoms width by using the first principle method based on density functional theory. All the combining processes of \[GTMG\] systems are exothermic and the stable adsorbed structures can be formed. The most stable structures are the \[GVG\] compounds for the different TM chains. For the different adsorbed positions, the most stable structures are TM chains adsorption on the edge of BGR. The charges transfer from the TM atoms to the neighbor carbon atoms showing that the formed TM-C ionic bond is contributed to enhancing the stability of \[GTMG\] compounds. The electronic and magnetic properties are different for the TM chains intercalation into different positions of BGR. There are half-metal characters for\[GCrG\]2,\[GCrG\]4,\[GMnG\]2,\[GMnG\]4,\[GFeG\]1 and \[GCoG\]2 systems and other adsorption systems always become metallic or semi-conductive. The Ni adsorbed BGR systems have magnetic quenching phenomenon with zero magnetic moment. There are a little magnetic moment for the V chains adsorption on the edge of BGR. The \[GTMG\] compounds (TM=Mn, Fe, Cr, Co) have the larger magnetic moment with the decrease of the Mn, Fe, Cr, Co. There is obvious edge effect for the magnetic moment of two atoms with different position (A and B) in the same TM chain. The research results show that the structural stability, electron and magnetic properties are related to the edge effect of graphene nanoribbon which can bring the rich electromagnetic properties and extend the application of graphene.
KeyWords:
bilayer graphene nanoribbon; transition metal; electronic structure; magnetism; first-principle