First principle study of edge topological defect-modulated electronic and magnetic properties in zigzag graphene nanoribbons

作     者：黄露婷 陈铮 王永欣 卢艳丽 

作者机构：State Key Laboratory of Solidification Processing School of Materials Science and EngineeringNorthwestern Polytechnical University 

出 版 物：《Chinese Physics B》 (中国物理B（英文版）)

年 卷 期：2017年第26卷第10期

页      面：169-174页

核心收录：

学科分类：07[理学] 070205[理学-凝聚态物理] 0702[理学-物理学] 

基　　金：supported by the National Natural Science Foundation of China(Grant Nos.51474176 51674205 51575452 and 51475378) 

主　　题：graphene nanoribbons topological defect spin edge 

摘      要：Zigzag graphene nanoribbon （ZGNR） is a promising candidate for next-generation spintronic devices. Development of the field requires potential systems with variable and adjustable electromagnetic properties. Here we show a detailed investigation of ZGNR decorated with edge topological defects （ED-ZGNR） synthesized in laboratory by Ruffieux in 2015 [Pascal Ruffieux, Shiyong Wang, Bo Yang, et al. 2015 Nature 531 489]. The pristine ED-ZGNR in the ground state is an antiferromagnetic semiconductor, and the acquired band structure is significantly changed compared with that of perfect ZGNR. After doping heteroatoms on the edge, the breaking of degeneration of band structure makes the doped ribbon a half-semi-metal, and nonzero magnetic moments are induced. Our results indicate the tunable electronic and magnetic properties of ZGNR by deriving unique edge state from topological defect, which opens a new route to practical nano devices based on ZGNR.