• 文献标题:   Magnetic and optoelectronic modification of graphene-like ZnO monolayer by doping of Ag, Au and Pt atoms
  • 文献类型:   Article
  • 作  者:   HUANG X, SHEN XX, WANG H, ZHAN HH, ZHOU YH, KANG JY
  • 作者关键词:   graphenelike zno monolayer, noble metal element, density functional theory, magnetic material, semi metallic behavior
  • 出版物名称:   PHYSICA ELOWDIMENSIONAL SYSTEMS NANOSTRUCTURES
  • ISSN:   1386-9477 EI 1873-1759
  • 通讯作者地址:  
  • 被引频次:   2
  • DOI:   10.1016/j.physe.2022.115506 EA SEP 2022
  • 出版年:   2023

▎ 摘  要

The magnetic and optoelectronic properties of graphene-like ZnO monolayers (g-ZnO) doped with noble metal elements (NME: Ag, Au, and Pt) were investigated using density functional theory. It shows that the doping of NMEs can transfer the g-ZnO into magnetic material, regulate the band structure, decrease the band gap and the work function, making the g-ZnO semi-metallic. Consider the magnetic coupling of the dopant atoms, as the distance between two same doping atoms (Au or Pt) increases, the g-ZnO undergoes nonmagnetic to ferro-magnetic or ferromagnetic to antiferromagnetic transitions. Additionally, the absorption spectrum demonstrates a red-shift phenomenon, expanding the absorption range of g-ZnO to the visible region. These promote the applications of NME-doped g-ZnO in spintronic devices and photocatalytic degradation.