Electronic transport in large systems through a QUAMBO-NEGF approach: Application to atomic carbon chains

被引：5
|
作者：
Fang, X. W. [1 ,2 ,3 ,4 ]
Zhang, G. P. [1 ,2 ,5 ]
Yao, Y. X. [1 ,2 ]
Wang, C. Z. [1 ,2 ]
Ding, Z. J.
Ho, K. M. [1 ,2 ]
机构：
[1] Iowa State Univ, Ames Lab, US Dept Energy, Ames, IA 50011 USA
[2] Iowa State Univ, Dept Phys, Ames, IA 50011 USA
[3] Univ Sci & Technol China, Hefei Natl Lab Phys Sci Microscale, Hefei 230026, Anhui, Peoples R China
[4] Univ Sci & Technol China, Dept Phys, Hefei 230026, Anhui, Peoples R China
[5] Renmin Univ China, Dept Phys, Beijing 100872, Peoples R China
来源：
PHYSICS LETTERS A | 2011年 / 375卷 / 42期
基金：
中国国家自然科学基金;
关键词：
TOTAL-ENERGY CALCULATIONS; MINIMAL BASIS-SETS; INITIO; DYNAMICS; SCHEMES;
D O I：
10.1016/j.physleta.2011.08.042
中图分类号：
O4 [物理学];
学科分类号：
0702 ;
摘要：
The conductance of single-atom carbon chain (SACC) between two zigzag graphene nanoribbons (GNR) is studied by an efficient scheme utilizing tight-binding (TB) parameters generated via quasi-atomic minimal basis set orbitals (QUAMBOs) and non-equilibrium Green's function (NEGF). Large systems (SACC contains more than 50 atoms) are investigated and the electronic transport properties are found to correlate with SACC's parity. The SACCs provide a stable off or on state in broad energy region (0.1-1 eV) around Fermi energy. The off state is not sensitive to the length of SACC while the corresponding energy region decreases with the increase of the width of GNR. (C) 2011 Elsevier B.V. All rights reserved.
引用
收藏
页码：3710 / 3715
页数：6
相关论文
共 16 条
  • [1] Electronic and spin transport properties of graphene nanoribbon mediated by metal adatoms: a study by the QUAMBO-NEGF approach
    Zhang, G. P.
    Liu, Xiaojie
    Wang, C. Z.
    Yao, Y. X.
    Zhang, Jian
    Ho, K. M.
    JOURNAL OF PHYSICS-CONDENSED MATTER, 2013, 25 (10)
  • [2] Electrical transport through atomic carbon chains: The role of contacts
    Ben Romdhane, Ferdaous
    Adjizian, Jean-Joseph
    Charlier, Jean-Christophe
    Banhart, Florian
    CARBON, 2017, 122 : 92 - 97
  • [3] Electronic transport in extended systems: Application to carbon nanotubes
    Nardelli, MB
    PHYSICAL REVIEW B, 1999, 60 (11) : 7828 - 7833
  • [4] Addressing the Environment Electrostatic Effect on Ballistic Electron Transport in Large Systems: A QM/MM-NEGF Approach
    Feliciano, Gustavo T.
    Sanz-Navarro, Carlos
    Coutinho-Neto, Mauricio Domingues
    Ordejon, Pablo
    Scheicher, Ralph H.
    Rocha, Alexandre Reily
    JOURNAL OF PHYSICAL CHEMISTRY B, 2018, 122 (02): : 485 - 492
  • [5] Structural, Electronic, and Transport Properties of Gd/Eu Atomic Chains Encapsulated in Single-Walled Carbon Nanotubes
    Zhou, Jing
    Yan, Xin
    Luo, Guangfu
    Qin, Rui
    Li, Hong
    Lu, Jing
    Mei, Wai Ning
    Gao, Zhengxiang
    JOURNAL OF PHYSICAL CHEMISTRY C, 2010, 114 (36): : 15347 - 15353
  • [6] A corrected NEGF plus DFT approach for calculating electronic transport through molecular devices: Filling bound states and patching the non-equilibrium integration
    Li, Rui
    Zhang, Jiaxing
    Hou, Shimin
    Qian, Zekan
    Shen, Ziyong
    Zhao, Xingyu
    Xue, Zengquan
    CHEMICAL PHYSICS, 2007, 336 (2-3) : 127 - 135
  • [7] Ab initio investigations on ballistic transport through carbon atomic chains attached to armchair and zigzag edged graphene electrodes
    Ambavale, S. K.
    Sharma, A. C.
    PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 2012, 249 (01): : 107 - 112
  • [8] Highly tunable spin-dependent electron transport through carbon atomic chains connecting two zigzag graphene nanoribbons
    Xu, Yuehua
    Wang, Bao-Ji
    Ke, San-Huang
    Yang, Weitao
    Alzahrani, A. Z.
    JOURNAL OF CHEMICAL PHYSICS, 2012, 137 (10):
  • [9] Modeling large-scale electronic systems using computational fluid dynamics through a "zoom-in" approach
    Gupta, A
    ITHERM 2002: EIGHTH INTERSOCIETY CONFERENCE ON THERMAL AND THERMOMECHANICAL PHENOMENA IN ELECTRONIC SYSTEMS, PROCEEDINGS, 2002, : 495 - 500
  • [10] An efficient coarse-grained approach for the electron transport through large molecular systems under dephasing environment
    Daijiro Nozaki
    Raul Bustos-Marún
    Carlos J. Cattena
    Gianaurelio Cuniberti
    Horacio M. Pastawski
    The European Physical Journal B, 2016, 89
12