Fluorination-enriched electronic and magnetic properties in graphene nanoribbons

Duy Khanh Nguyen, Yu Tsung Lin, Shih Yang Lin, Yu Huang Chiu, Ngoc Thanh Thuy Tran, Ming Fa-Lin

Research output: Contribution to journalArticle

5 Citations (Scopus)


The feature-rich electronic and magnetic properties of fluorine-doped graphene nanoribbons are investigated by the first-principles calculations. They arise from the cooperative or competitive relations among the significant chemical bonds, finite-size quantum confinement and edge structure. There exist C-C, C-F, and F-F bonds with multi-orbital hybridizations. Fluorine adatoms can create p-type metals or concentration- and distribution-dependent semiconductors, depending on whether the π bonding is seriously suppressed by the top-site chemical bonding. Furthermore, five kinds of spin-dependent electronic and magnetic properties cover the non-magnetic and ferromagnetic metals, non-magnetic semiconductors, and anti-ferromagnetic semiconductors with/without spin splitting. The diverse essential properties are clearly revealed in the spatial charge distribution, spin density, and orbital-projected density of states.

Original languageEnglish
Pages (from-to)20667-20676
Number of pages10
JournalPhysical Chemistry Chemical Physics
Issue number31
Publication statusPublished - 2017 Jan 1

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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