期刊
NANOMATERIALS
卷 9, 期 2, 页码 -出版社
MDPI
DOI: 10.3390/nano9020268
关键词
co-doping; graphene; electronic structure; density functional theory; tunable electronics
类别
资金
- National Research Foundation of Korea (NRF) - Ministry of Science, ICT & Future Planning [NRF-2016M1A2A2937151, NRF-2016R1A6A1A03013422]
- Global Frontier Program through the Global Frontier Hybrid Interface Materials (GFHIM) of the NRF of Korea - Ministry of Science, ICT, and Future Planning [2013M3A6B1078882]
- National Research Foundation of Korea [2013M3A6B1078874] Funding Source: Korea Institute of Science & Technology Information (KISTI), National Science & Technology Information Service (NTIS)
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.
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