Electronic properties of the biphenylene sheet and its one-dimensional derivatives

Mathew A. Hudspeth, Brandon W. Whitman, Veronica Barone, Juan E. Peralta

Research output: Contribution to journalArticlepeer-review

80 Scopus citations

Abstract

We have studied the electronic properties and relative stability of the biphenylene sheet composed of alternating eight-, six- and four-carbon rings and its one-dimensional derivatives including ribbons and tubes of different widths and morphologies by means of density functional theory calculations. The two-dimensional sheet presents a metallic character that is also present in the planar strips with zigzag-type edges. Armchair-edged strips develop a band gap that decreases monotonically with the ribbon width. The narrowest armchair strip considered here (0.62 nm wide) presents a large band gap of 1.71 eV, while the 2.14 nm wide armchair strip exhibits a band gap of 0.08 eV. We have also found that tubes made by rolling these ribbons in a seamlessly manner are all metallic, independent of their chirality. However, while the calculated energy landscape suggests that planar strips present a relative stability comparable to that of C60, in the tubular form, they present a more pronounced metastable nature with a Gibbs free energy of at least 0.2 eV per carbon higher than in C60.

Original languageEnglish
Pages (from-to)4565-4570
Number of pages6
JournalACS Nano
Volume4
Issue number8
DOIs
StatePublished - Aug 24 2010

Keywords

  • Biphenylene
  • Carbon material
  • Carbon nanostructure
  • Density functional theory
  • Electronic structure

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