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
AN - SCOPUS:15744376942
VL - 312
SP - 289
EP - 297
JO - Chemical Physics
JF - Chemical Physics
SN - 0301-0104
IS - 1-3
ER -