Antiferromagnetic-ferromagnetic transition in zigzag graphene nanoribbons induced by substitutional doping  

作　　者：Shenyuan Yang Jing Li Shu-Shen Li 杨身园;李静;李树深(State Key Laboratory of Superlattices and Microstructures,Institute of Semiconductors,Chinese Academy of Sciences,Beijing 100083,China;School of Microelectronics,University of Chinese Academy of Sciences,Beijing l 01408,China;College of Materials Science and Opto-Electronic Technology,University of Chinese Academy of Sciences,Beijing 101408,China;Synergetic Innovation Center of Quantum Intbrmation and Quantum Physics,University of Science and Technology of China,Hefei 230026,China)

机构地区：[1]State Key Laboratory of Superlattices and Microstructures,Institute of Semiconductors,Chinese Academy of Sciences,Beijing 100083,China [2]School of Microelectronics,University of Chinese Academy of Sciences,Beijing l 01408,China [3]College of Materials Science and Opto-Electronic Technology,University of Chinese Academy of Sciences,Beijing 101408,China [4]Synergetic Innovation Center of Quantum Intbrmation and Quantum Physics,University of Science and Technology of China,Hefei 230026,China

出　　处：《Chinese Physics B》2018年第11期568-574,共7页中国物理B(英文版)

基　　金：Project supported by the National Natural Science Foundation of China(Grant Nos.11474274 and 61427901);the National Basic Research Program of China(Grant No.2014CB643902)

摘　　要：Using first-principles calculations based on density functional theory,we show that the ground state of zigzag-edged graphene nanoribbons(ZGNRs)can be transformed from antiferromagnetic(AFM)order to ferromagnetic(FM)order by changing the substitutional sites of N or B dopants.This AFM–FM transition induced by substitutional sites is found to be a consequence of the competition between the edge and bulk states.The energy sequence of the edge and bulk states near the Fermi level is reversed in the AFM and FM configurations.When the dopant is substituted near the edge of the ribbon,the extra charge from the dopant is energetically favorable to occupy the edge states in AFM configuration.When the dopant is substituted near the center,the extra charge is energetically favorable to occupy the bulk states in FM configuration.Proper substrate with weak interaction is necessary to maintain the magnetic properties of the doped ZGNRs.Our study can serve as a guide to synthesize graphene nanostructures with stable FM order for future applications to spintronic devices.

关 键 词：graphene nanoribbon substitutional doping magnetic order first-principles calculation 

分 类 号：O4[理学—物理]