• 文献标题:   Electronic and Optical Properties of O-Terminated Armchair Graphene Nanoribbons
  • 文献类型:   Article
  • 作  者:   LU DB, LUO CG, SONG YL, PAN QN, PU CY
  • 作者关键词:   firstprinciple, electronic propertie, optical propertie, o termination, graphene nanoribbon
  • 出版物名称:   CHINESE JOURNAL OF CHEMICAL PHYSICS
  • ISSN:   1674-0068 EI 2327-2244
  • 通讯作者地址:   Nanyang Normal Univ
  • 被引频次:   3
  • DOI:   10.1063/1674-0068/29/cjcp1506125
  • 出版年:   2016

▎ 摘  要

The structure, electromagnetic and optical properties of the O-terminated graphene nanoribbons with armchair edge are studied using first-principles theory. The results show that the O-terminated armchair edge are more stable than the H-terminated ribbons and show metallic character. Spin-polarized calculations reveal that the antiferromagnetic state are more stable than the ferromagnetic state. The energy band and density of states analyses show that the O-terminated armchair edge are antiferromagnetic semiconductors. Because of the terminated O atoms, the dielectric function has an evident red shift and the first peak is the strongest with its main contribution derived from the highest valence band. The peaks of the dielectric function, reflection, absorption, energy loss are related to the transition of electrons. Our results suggest that the O-terminated graphene nanoribbons have potential applications in nanoelectronics, opto-electric devices.