First-Principle Study on the Interaction between Fe and Trivacancy in Graphene
Joint Authors
Source
Issue
Vol. 2016, Issue 2016 (31 Dec. 2016), pp.1-7, 7 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2016-01-17
Country of Publication
Egypt
No. of Pages
7
Main Subjects
Abstract EN
Ab initio calculations using density functional theory (DFT) have been performed in order to explore structure and energy gap opening of graphene with bridged-trivacancy and single adsorbed with Fe atom.
Compared to the previous reconstructed trivacancy adsorbed with Fe atom with the energy gap of 0.10 eV, one interesting structure for the Fe-doped bridged-trivacancy complex has been identified, with one Fe atom above the graphene plane, and possesses energy gap with the value of 0.32 eV in the bridged circumstance.
The band gap can be explained by the decrease of the free electrons.
These results provide insights to engineer graphene’s properties through defect addition and manipulation for industrial semiconductor applications such as the photocatalytic technology and graphene based electronics.
American Psychological Association (APA)
Hu, Xielong& Meng, Fanyan. 2016. First-Principle Study on the Interaction between Fe and Trivacancy in Graphene. Journal of Nanomaterials،Vol. 2016, no. 2016, pp.1-7.
https://search.emarefa.net/detail/BIM-1109069
Modern Language Association (MLA)
Hu, Xielong& Meng, Fanyan. First-Principle Study on the Interaction between Fe and Trivacancy in Graphene. Journal of Nanomaterials No. 2016 (2016), pp.1-7.
https://search.emarefa.net/detail/BIM-1109069
American Medical Association (AMA)
Hu, Xielong& Meng, Fanyan. First-Principle Study on the Interaction between Fe and Trivacancy in Graphene. Journal of Nanomaterials. 2016. Vol. 2016, no. 2016, pp.1-7.
https://search.emarefa.net/detail/BIM-1109069
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-1109069