Tunable electronic properties of nitrogen and sulfur doped graphene: density functional theory approach
- Title
- Tunable electronic properties of nitrogen and sulfur doped graphene: density functional theory approach
- Author
- 한태희
- Keywords
- co-doping; graphene; electronic structure; density functional theory; tunable electronics
- Issue Date
- 2019-02
- Publisher
- MDPI
- Citation
- NANOMATERIALS, v. 9, Issue 2, NO. 268
- Abstract
- We calculated the band structures of a variety of N- and S-doped graphenes in order to understand the effects of the N and S dopants on the graphene electronic structure using density functional theory (DFT). Band-structure analysis revealed energy band upshifting above the Fermi level compared to pristine graphene following doping with three nitrogen atoms around a mono-vacancy defect, which corresponds to p-type nature. On the other hand, the energy bands were increasingly shifted downward below the Fermi level with increasing numbers of S atoms in N/S-co-doped graphene, which results in n-type behavior. Hence, modulating the structure of graphene through N- and S-doping schemes results in the switching of “p-type” to “n-type” behavior with increasing S concentration. Mulliken population analysis indicates that the N atom doped near a mono-vacancy is negatively charged due to its higher electronegativity compared to C, whereas the S atom doped near a mono-vacancy is positively charged due to its similar electronegativity to C and its additional valence electrons. As a result, doping with N and S significantly influences the unique electronic properties of graphene. Due to their tunable band-structure properties, the resulting N- and S-doped graphenes can be used in energy and electronic-device applications. In conclusion, we expect that doping with N and S will lead to new pathways for tailoring and enhancing the electronic properties of graphene at the atomic level.
- URI
- https://www.mdpi.com/2079-4991/9/2/268https://repository.hanyang.ac.kr/handle/20.500.11754/103687
- ISSN
- 2079-4991
- DOI
- 10.3390/nano9020268
- Appears in Collections:
- COLLEGE OF ENGINEERING[S](공과대학) > ORGANIC AND NANO ENGINEERING(유기나노공학과) > Articles
- Files in This Item:
- Tunable Electronic Properties of Nitrogen and Sulfur Doped Graphene Density Functional Theory Approach.pdfDownload
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