Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
9575283 | Chemical Physics | 2005 | 9 Pages |
Abstract
We investigate the electronic structures of polymers composed of Ï-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.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Masakazu Kondo, Daijiro Nozaki, Masamitsu Tachibana, Takashi Yumura, Kazunari Yoshizawa,