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 | |
| 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
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 journal › Article
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TY - JOUR
T1 - Electronic structures and band gaps of chains and sheets based on phenylacetylene units
AU - Kondo, Masakazu
AU - Nozaki, Daijiro
AU - Tachibana, Masamitsu
AU - Yumura, Takashi
AU - Yoshizawa, Kazunari
PY - 2005/6/6
Y1 - 2005/6/6
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.
AB - 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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U2 - 10.1016/j.chemphys.2004.11.029
DO - 10.1016/j.chemphys.2004.11.029
M3 - Article
VL - 312
SP - 289
EP - 297
JO - Chemical Physics
JF - Chemical Physics
SN - 0301-0104
IS - 1-3
ER -