Electronic structure modulation of graphene edges by chemical functionalization

• Taira, Remi

• Yamanaka, Ayaka

• 岡田, 晋

抄録

Using the density functional theory with the effective screening medium method, we study the electronic properties of graphene nanoribbons with zigzag edges that are terminated by hydrogen and ketone, hydroxyl, carbonyl, and carboxyl functional groups. Our calculations showed that the work function and electronic structures of the edges of the nanoribbons are sensitive to the functional groups attached to the edges. The nearly free electron state emerges in the vacuum region outside the hydroxylated edges and crosses the Fermi level, indicating the possibility of negative electron affinity at the edges.

収録刊行物

• Applied Physics Express

  Applied Physics Express 9 (11), 115102-, 2016-11

  IOP Publishing

キーワード

• General Physics and Astronomy
• General Engineering

詳細情報

• CRID: 1050001202560335872
• NII論文ID: 120007129279
• NII書誌ID: AA12295133
• DOI: 10.7567/apex.9.115102
• ISSN: 18820786
• ISSN: 18820778
• ISSN: http://id.crossref.org/issn/18820786
• HANDLE: 2241/00144486
• Web Site: https://tsukuba.repo.nii.ac.jp/records/39826
• Web Site: http://stacks.iop.org/1882-0786/9/i=11/a=115102/pdf
• Web Site: http://stacks.iop.org/1882-0786/9/i=11/a=115102?key=crossref.c63f79c63a0c5c6f0467d34ad3e7351b
• Web Site: https://iopscience.iop.org/article/10.7567/APEX.9.115102
• Web Site: https://iopscience.iop.org/article/10.7567/APEX.9.115102/pdf
• 本文言語コード: en
• 資料種別: journal article
• データソース種別:
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