金属-苯纳米线内嵌二硫化钼纳米管的电子结构和传输性质
详细信息 查看官网全文
- 英文论文题名：Electronic and Transport Properties of Transition Metal-Benzene nanowire Encapsulated in MoS_2 Nanotubes
- 论文作者：甘甜 ; 孙翠翠 ; 裴蕾 ; 张桂玲 ; 尚岩
- 英文论文作者：Tian Gan ; Cuicui Sun ; Lei Pei ; Guiling Zhang ; Yan Shang ; College of Chemical and Environmental Engineering ; Harbin University of Science and Technology
- 年：2016
- 作者机构：哈尔滨理工大学化学与环境工程学院;
- 论文关键词：二硫化钼 ; (TMBz2)n ; 电子结构 ; 导电性
- 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：TB383.1
- 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：1
- 文件大小：296k
- 原文格式：D
- 会议级别：全国
摘要
本文利用密度泛函理论和非平衡格林函数方法研究了将纳米线(TMBz_2)_n内嵌到MoS_2纳米管中想成新型(TMBz_2)_n@MoS_2NT纳米管复合结构(Bz:苯;TM:Sc~Ni)的电子结构以及传输特性。结果表明复合结构的传输特性与其电子结构一致。在复合物结构中,纳米线在传输过程中起主导作用,同时,纳米管也起到传输通道的作用。复合结构都显示出自选极化传输特性,并且(VBz_2)_n@MoS_2NT的自旋过滤效率可达70%,在自旋过滤器方面有这潜在的应用前景。另外,部分(TMBz_2)_n@MoS_2NT具有磁性。因此引入(TMBz_2)_n到MoS_2纳米管中能够有效的调整电子结构和传输特性,为开发新型的功能化纳米器件有一定借鉴作用。
Electronic and transport properties of(TMBz_2)_n@MoS_2NT nanocables are investigated by means of the density functional theory and the non-equilibrium Green's function formalism(where Bz refers as C_6H_6 and TM refer as Sc~Ni). The core(TMBz_2)_n nanowires in the(TMBz_2)_n@MoS_2 NT play a significant role in electron transportation, meanwhile, the sheath MoS_2 NTs also participate in electron transportation. The(TMBz_2)_n@MoS_2 NT show spin-polarized transport properties. The values of the spin filter efficiency of the(VBz2)n@MoS_2 NT can be up to 70%, indicating a good candidate for spin filters. In addition, it is also found that encapsulating(TMBz_2)_n into the MoS_2 NT could introduce magnetism. Therefore, encapsulating(TMBz_2)_n into the MoS_2 NT can effectively tune the electronic and transport properties for exploring novel functional nanodevices.
Electronic and transport properties of(TMBz_2)_n@MoS_2NT nanocables are investigated by means of the density functional theory and the non-equilibrium Green's function formalism(where Bz refers as C_6H_6 and TM refer as Sc~Ni). The core(TMBz_2)_n nanowires in the(TMBz_2)_n@MoS_2 NT play a significant role in electron transportation, meanwhile, the sheath MoS_2 NTs also participate in electron transportation. The(TMBz_2)_n@MoS_2 NT show spin-polarized transport properties. The values of the spin filter efficiency of the(VBz2)n@MoS_2 NT can be up to 70%, indicating a good candidate for spin filters. In addition, it is also found that encapsulating(TMBz_2)_n into the MoS_2 NT could introduce magnetism. Therefore, encapsulating(TMBz_2)_n into the MoS_2 NT can effectively tune the electronic and transport properties for exploring novel functional nanodevices.
引文
[1]Xiang,H.J.;Yang,J.L.;Hou,J.G.;Zhu,Q.S.J.Am.Chem.Soc.2006,128(7):2310
[2]Ramasubramaniam,A.Phys.Rev.B 2011,84:2053 25
[3]Seifert,G.;Terrones,H.;Terrones,M.;Jungnickel,G.;Frauenheim,T.Phys.Rev.Lett.2000,85:146..
[2]Ramasubramaniam,A.Phys.Rev.B 2011,84:2053 25
[3]Seifert,G.;Terrones,H.;Terrones,M.;Jungnickel,G.;Frauenheim,T.Phys.Rev.Lett.2000,85:146..