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

Research output: Contribution to journal › Article › peer-review

38 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

All Science Journal Classification (ASJC) codes

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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title = "Electronic structures and band gaps of chains and sheets based on phenylacetylene units",

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.",

author = "Masakazu Kondo and Daijiro Nozaki and Masamitsu Tachibana and Takashi Yumura and Kazunari Yoshizawa",

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AU - Kondo, Masakazu

AU - Nozaki, Daijiro

AU - Tachibana, Masamitsu

AU - Yumura, Takashi

AU - Yoshizawa, Kazunari

PY - 2005/6/6

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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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