Tunable Electronic Properties of Nitrogen and Sulfur Doped Graphene: Density Functional Theory Approachopen access
- Authors
- Lee, Ji Hye; Kwon, Sung Hyun; Kwon, Soonchul; Cho, Min; Kim, Kwang Ho; Han, Tae Hee; Lee, Seung Geol
- Issue Date
- Feb-2019
- Publisher
- MDPI
- Keywords
- co-doping; graphene; electronic structure; density functional theory; tunable electronics
- Citation
- NANOMATERIALS, v.9, no.2, pp.1 - 9
- Indexed
- SCIE
SCOPUS
- Journal Title
- NANOMATERIALS
- Volume
- 9
- Number
- 2
- Start Page
- 1
- End Page
- 9
- URI
- https://scholarworks.bwise.kr/hanyang/handle/2021.sw.hanyang/2950
- DOI
- 10.3390/nano9020268
- ISSN
- 2079-4991
- 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 Nand 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.
- Files in This Item
-
- Appears in
Collections - 서울 공과대학 > 서울 유기나노공학과 > 1. Journal Articles
![qrcode](https://api.qrserver.com/v1/create-qr-code/?size=55x55&data=https://scholarworks.bwise.kr/hanyang/handle/2021.sw.hanyang/2950)
Items in ScholarWorks are protected by copyright, with all rights reserved, unless otherwise indicated.