半有机过渡金属三明治化合物修饰下的石墨烯的电磁性质
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- 英文论文题名：Structural and Electronic Properties of Bilayer Graphene Functionalized with Half-Sandwiched Transition Metal-Cyclopentadienyl Complexes: A DFT Study
- 论文作者：张秀云 ; 姚晓静 ; 王金兰
- 英文论文作者：Xiuyun Zhang ; Xiaojing Yao ; Jinlan Wang ; Department of Physics ; Yangzhou University ; Department of Physics ; Southeast University
- 年：2016
- 作者机构：扬州大学物理科学与技术学院;东南大学物理系;
- 论文关键词：石墨烯 ; 有机金属 ; 电磁性质 ; 第一性原理
- 会议召开时间：2016-07-01
- 会议录名称：中国化学会第30届学术年会摘要集-第四十分会：纳米体系理论与模拟
- 语种：中文
- 分类号：O613.71
- 学会代码：ZGHY
- 会议名称：中国化学会第30届学术年会-第四十分会 ; 纳米体系理论与模拟
- 会议地点：中国辽宁大连
- 主办单位：中国化学会
- 学会名称：中国化学会
- 页数：2
- 文件大小：165k
- 原文格式：D
- 会议级别：全国
摘要
调节石墨烯的电磁性质是实现其开关器件应用的关键问题。利用第一原理计算,我们系统的研究了半三明治有机金属三明治化合物,TMCp-(Cp=cyclopentadienyl,C_5H_5,TM=Sc-Ni),修饰下的双层石墨烯的几何结构和电磁性质。研究结果显示,一方面,TMCp-基团的吸附可以向石墨烯中引入很高的磁矩,另一方面,由于TMCp-向其临近的石墨烯层转移的电子打破了石墨烯的内在电子对称性,双层石墨烯之间内建电场的存在有效地带开了石墨烯的能隙。进一步研究发现,通过双边吸附F/NO_2和TMCps-分别在双层石墨烯上注入电荷和空穴,一方面可以增强其内在电场和增加能隙,另一方面可以有效地将费米面调节到导带和价带的中间。其中,研究结果发现FeCp@BLG@NO_2和FeCp@BLG@F在K点的带隙分别达到366.1meV和988.9meV。我们的研究为调制石墨烯的电磁性质提供了有效的方法。
Using density functional theory calculation,we explore the electronic and magnetic properties of bilayer graphene functionalized by cyclopentadienyl(Cp=cyclopentadienyl,C_5H_5)based half-sandwiched organic transition metal complexes,TMCps,(TM=Sc-Ni).Our results reveal that,the adsorption of TMCp-ligands can introduce high magnetic moments and open the band gaps of bilayer graphene,due to the electrons-doping as well as the broken of the electronic equilibrium.Furthermore,the p-n doping of bilayer graphene by in situ co-binding F/NO_2 and TMCps-on two outsides of BLG can further widen the band gap or adjust the Fermi level in the middle of conducting band and valence band,with the largest band gap up to 366.1 me V of whole system for coadsorption of Fe Cp@BLG@NO_2 and 988.9 me V for Fe Cp@BLG@F at K point.The results propose an effective way on the modulation of electronic and magnetic properties of graphene.
Using density functional theory calculation,we explore the electronic and magnetic properties of bilayer graphene functionalized by cyclopentadienyl(Cp=cyclopentadienyl,C_5H_5)based half-sandwiched organic transition metal complexes,TMCps,(TM=Sc-Ni).Our results reveal that,the adsorption of TMCp-ligands can introduce high magnetic moments and open the band gaps of bilayer graphene,due to the electrons-doping as well as the broken of the electronic equilibrium.Furthermore,the p-n doping of bilayer graphene by in situ co-binding F/NO_2 and TMCps-on two outsides of BLG can further widen the band gap or adjust the Fermi level in the middle of conducting band and valence band,with the largest band gap up to 366.1 me V of whole system for coadsorption of Fe Cp@BLG@NO_2 and 988.9 me V for Fe Cp@BLG@F at K point.The results propose an effective way on the modulation of electronic and magnetic properties of graphene.
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