Adatom bond-induced geometric and electronic properties of passivated armchair graphene nanoribbons

Yu Tsung Lin, Hsien Ching Chung, Po Hua Yang, Shih Yang Lin, Min-Fa Lin

Research output: Contribution to journalArticlepeer-review

6 Citations (Scopus)

Abstract

The geometric and electronic properties of passivated armchair graphene nanoribbons, enriched by strong chemical bonding between edge-carbons and various adatoms, are investigated by first-principle calculations. Adatom arrangements, bond lengths, charge distributions, and energy dispersions are dramatically changed by edge passivation. Elements with an atomic number of less than 20 are classified into three types depending on the optimal geometric structures: planar and non-planar structures, the latter of which are associated with specific arrangements and stacked configurations of adatoms. Especially, the nitrogen passivated nanoribbon is the most stable one with a heptagon-pentagon structure at the edges. The low-lying band structures are drastically varied, exhibiting non-monotonous energy dispersions and adatom-dominated bands. A relationship between energy gaps and ribbon widths no longer exists, and some adatoms further induce a semiconductor-metal transition. All the main characteristics are directly reflected in the density of states, revealing dip structures, plateaus, symmetric peaks, and square-root divergent asymmetric peaks.

Original languageEnglish
Pages (from-to)16545-16552
Number of pages8
JournalPhysical Chemistry Chemical Physics
Volume17
Issue number25
DOIs
Publication statusPublished - 2015 Jul 7

All Science Journal Classification (ASJC) codes

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

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