• 文献标题:   First principles study on the stability and thermodynamic properties of N-Au co-doped graphene
  • 文献类型:   Article
  • 作  者:   ZHANG JN, MA L, ZHANG M, ZHANG JM
  • 作者关键词:   doped graphene, structure stability thermodynamic propertie, firstprinciples density functional perturbation theory, firstprinciples molecular dynamic
  • 出版物名称:   DIAMOND RELATED MATERIALS
  • ISSN:   0925-9635 EI 1879-0062
  • 通讯作者地址:   Ningxia Univ
  • 被引频次:   1
  • DOI:   10.1016/j.diamond.2020.107704
  • 出版年:   2020

▎ 摘  要

Based on first-principles density functional perturbation theory and first-principles molecular dynamics (MD) method, the effects of N and Au dopants as well as doping concentration on the structure stability, thermal stability and thermodynamic properties of graphene were systemically studied. It is found that the formation energy, phonon dispersion curve and MD simulation analysis indicate that N-doped graphene is more stable than Au and N-Au co-doped graphene at the ground state or room temperature (300 K). The graphene doped with N, Au and N-Au pair at different doping concentration can significantly affect its thermodynamic properties. Regardless of low or high concentrations, the specific heat and entropy of the doped graphene system increase as temperature increases, whereas free energy decreases. The results provide a theoretical basis for regulating the thermal conductivity of graphene and for relevant developing device applications.