• 文献标题:   Optical spectra of zigzag graphene nanoribbons: a first-principles study
  • 文献类型:   Article
  • 作  者:   MOUSAVI ST, BADEHIAN HA, GHARBAVI K
  • 作者关键词:   zigzag graphene nanoribbon, dft, optical spectra, optical conductivity
  • 出版物名称:   PHYSICA SCRIPTA
  • ISSN:   0031-8949 EI 1402-4896
  • 通讯作者地址:  
  • 被引频次:   2
  • DOI:   10.1088/1402-4896/ac8a25
  • 出版年:   2022

▎ 摘  要

The electrical and optical properties of zigzag graphene nanoribbons is simulated using Density Functional Theory (DFT). It is found that n-ZGNRs (n = 18, 22, 26, 30) have metallic behavior. The results reveal that when the nanoribbon width increases, the first optical bandgap and optical absorption peaks diminish. Furthermore, at energies greater than around 1.40 eV, n-ZGNRs (n = 18, 22, 26, 30) have a negative refractive index for the z polarization. The maximum optical reflection peaks of n-ZGNRs (n = 18, 22, 26, 30) occur at about 5 eV for y polarization. Furthermore, unlike the y polarization, the z components of optical reflectivity are positioned at lower energies. The results show that the optical extinction of the simulated ZGNRs increases with ribbon width. The main reason is that the larger supercells have a higher mass density. For E-y similar to 0-4.50 eV, n-ZGNRs (n = 18, 22, 26, 30) support the conditions for the transverse-electric (TE) mode. Additionally, for Ey