• 文献标题:   Magnetic structures and magnetic device properties of edge-modified armchair-edged graphene nanoribbons
  • 文献类型:   Article
  • 作  者:   ZHU Z, WANG D, ZHANG ZH, QIU M
  • 作者关键词:  
  • 出版物名称:   CARBON
  • ISSN:   0008-6223 EI 1873-3891
  • 通讯作者地址:   Changsha Univ Sci Technol
  • 被引频次:   8
  • DOI:   10.1016/j.carbon.2016.05.037
  • 出版年:   2016

▎ 摘  要

The magnetic properties based on the armchair-edged graphene nanoribbons (AGNRs) are less studied in currently existing works. Here, the edge modification of AGNR by the transition metal Mn (AGNR-Mn) and further functionalized with monohydrogenation (AGNR-Mn-H) and dihydrogenation (AGNR-Mn-H-2) are considered. Our calculations from first-principles method show that they posses three triplet anti-ferromagnetic (AFM) states, which are all semiconductoring for AGNR-Mn and metallic for AGNR-Mn-H-2, but semiconductoring or metallic for AGNR-Mn-H. Interestingly, at ferromagnetic (FM) state AGNR-Mn-H and AGNR-Mn-H-2 are a half-metal with bandgaps 0.46 and 0.97 eV, respectively. AGNR-Mn-H-2 featuring both the stable magnetic ordering and the highest energy stability are predicted, as well as the calculated Gibbs free energy unveils that these three structures can stably exist in a different chemical potential range in experiment. Also shown is that the perfect spin polarization in a very large bias region and a spin-valve effect with a large magnetoresistance can be achieved in a magnetic device based on AGNR-Mn-H-2. (C) 2016 Elsevier Ltd. All rights reserved.