First-principles study of oxygen-terminated periodically porous graphene

[Display omitted] •PSN is semiconducting but oxygenated PSN is metallic.•The work functions of PSN and O-PSN are about 5.3 eV.•PSN is distinguishable from O-PSN using infrared and Raman spectra. First-principle calculations were conducted on porous graphene structures to compare the properties of a...

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Bibliographic Details
Published in:Computational materials science 2021-02, Vol.187, p.110102, Article 110102
Main Authors: Chae, Jinwoong, Kim, Gunn
Format: Article
Language:English
Subjects:
First-principles study
Oxygen termination
Periodically porous graphene
STM simulation
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Summary:[Display omitted] •PSN is semiconducting but oxygenated PSN is metallic.•The work functions of PSN and O-PSN are about 5.3 eV.•PSN is distinguishable from O-PSN using infrared and Raman spectra. 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 ~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.
ISSN:0927-0256
1879-0801
DOI:10.1016/j.commatsci.2020.110102