Electronic structures and band gaps of chains and sheets based on phenylacetylene units

Masakazu Kondo, Daijiro Nozaki, Masamitsu Tachibana, Takashi Yumura, Kazunari Yoshizawa

Research output: Contribution to journalArticle

32 Citations (Scopus)

Abstract

We investigate the electronic structures of polymers composed of π-conjugated phenylacetylene (PA) units, m-PA-based and p-PA-based wires, at the extended Hückel level of theory. It is demonstrated that these conjugated systems should have a variety of electric conductance. All of the one-dimensional (1D) chains and the two-dimensional (2D) sheet based on the m-PA unit are insulators with large band gaps of 2.56 eV because there is no effective orbital interaction with neighboring chains. On the other hand, p-PA-based 1D chains have relatively small band gaps that decrease with an increase in chain width (1.17-1.74 eV) and are semiconductive. The p-PA-based sheet called "graphyne", a 2D-limit of the p-PA-based 1D chains, shows a small band gap of 0.89 eV. The variety of band electronic structures is discussed in terms of frontier crystal orbitals.

Original languageEnglish
Pages (from-to)289-297
Number of pages9
JournalChemical Physics
Volume312
Issue number1-3
DOIs
Publication statusPublished - Jun 6 2005

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Electronic structure
Energy gap
electronic structure
orbitals
Electric conductance
phenylacetylene
insulators
wire
Polymers
polymers
Wire
crystals
Crystals
interactions

All Science Journal Classification (ASJC) codes

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

Cite this

Electronic structures and band gaps of chains and sheets based on phenylacetylene units. / Kondo, Masakazu; Nozaki, Daijiro; Tachibana, Masamitsu; Yumura, Takashi; Yoshizawa, Kazunari.

In: Chemical Physics, Vol. 312, No. 1-3, 06.06.2005, p. 289-297.

Research output: Contribution to journalArticle

Kondo, Masakazu ; Nozaki, Daijiro ; Tachibana, Masamitsu ; Yumura, Takashi ; Yoshizawa, Kazunari. / Electronic structures and band gaps of chains and sheets based on phenylacetylene units. In: Chemical Physics. 2005 ; Vol. 312, No. 1-3. pp. 289-297.
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