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
N1 - Funding Information:
K.Y. acknowledges Grants-in-Aid for Scientific Research from the Ministry of Culture, Sports, Science and Technology of Japan (MEXT), Japan Society for the Promotion of Science (JSPS), Japan Science and Technology Cooperation (JST), “Nanotechnology Support Project” of MEXT, and Kyushu University P&P ‘Green Chemistry’ for their support of this work. M.K. and T.Y. thank JSPS for graduate and postdoctoral fellowships, respectively.
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 -