• 文献标题:   First-principles study of oxygen-terminated periodically porous graphene
  • 文献类型:   Article
  • 作  者:   CHAE J, KIM G
  • 作者关键词:   firstprinciples study, periodically porous graphene, oxygen termination, stm simulation
  • 出版物名称:   COMPUTATIONAL MATERIALS SCIENCE
  • ISSN:   0927-0256 EI 1879-0801
  • 通讯作者地址:  
  • 被引频次:   1
  • DOI:   10.1016/j.commatsci.2020.110102
  • 出版年:   2021

▎ 摘  要

First-principle calculations were conducted on porous graphene structures to compare the properties of a polyphenylene super-honeycomb network (PSN) with those of an oxygen-terminated PSN (O-PSN) obtained from oxygen substitution. The band structures, densities of states, and simulated STM images were presented along with the infrared and Raman spectra, which could distinguish the properties of O-PSN from PSN. Moreover, the work functions of PSN and O-PSN were found to be similar to 1 eV higher than that of perfect graphene. Furthermore, our results showed that the two oxygen atoms replacing the hydrogen atoms tend to be separated as far as possible at the PSN pores.