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

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

doi:10.1016/j.chemphys.2004.11.029

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

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

Department of Fundamental Organic Chemistry

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35 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 language	English
Pages (from-to)	289-297
Number of pages	9
Journal	Chemical Physics
Volume	312
Issue number	1-3
DOIs	https://doi.org/10.1016/j.chemphys.2004.11.029
Publication status	Published - Jun 6 2005

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All Science Journal Classification (ASJC) codes

Physics and Astronomy(all)
Physical and Theoretical Chemistry

Cite this

Kondo, M., Nozaki, D., Tachibana, M., Yumura, T., & Yoshizawa, K. (2005). Electronic structures and band gaps of chains and sheets based on phenylacetylene units. Chemical Physics, 312(1-3), 289-297. https://doi.org/10.1016/j.chemphys.2004.11.029

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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 H{\"u}ckel 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.",

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AU - Nozaki, Daijiro

AU - Tachibana, Masamitsu

AU - Yumura, Takashi

AU - Yoshizawa, Kazunari

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N2 - 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.

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10.1016/j.chemphys.2004.11.029