• 文献标题:   Strain controlled ferromagnetic-ferrimagnetic transition and vacancy formation energy of defective graphene
  • 文献类型:   Article
  • 作  者:   ZHANG YJ, SAHOO MPK, WANG J
  • 作者关键词:   vacancy formation energy, defective graphene, ferrimagnetic, densityfunctional theory, strain engineering
  • 出版物名称:   NANOTECHNOLOGY
  • ISSN:   0957-4484 EI 1361-6528
  • 通讯作者地址:   Zhejiang Univ
  • 被引频次:   2
  • DOI:   10.1088/0957-4484/27/43/435206
  • 出版年:   2016

▎ 摘  要

Single vacancy (SV)-induced magnetism in graphene has attracted much attention motivated by its potential in achieving new functionalities. However, a much higher vacancy formation energy limits its direct application in electronic devices and the dependency of spin interaction on the strain is unclear. Here, through first-principles density-functional theory calculations, we investigate the possibility of strain engineering towards lowering vacancy formation energy and inducing new magnetic states in defective graphene. It is found that the SV-graphene undergoes a phase transition from an initial ferromagnetic state to a ferrimagnetic state under a biaxial tensile strain. At the same time, the biaxial tensile strain significantly lowers the vacancy formation energy. The charge density, density of states and band theory successfully identify the origin and underlying physics of the transition. The predicted magnetic phase transition is attributed to the strain driven spin flipping at the C-atoms nearest to the SV-site. The magnetic semiconducting graphene induced by defect and strain engineering suggests an effective way to modulate both spin and electronic degrees of freedom in future spintronic devices.