Studies on the Energy Band Structure and Conducting Mechanism of Reduced-state Polyhalogenoaniline

Chem. J. Chinese Universities ›› 1995, Vol. 16 ›› Issue (11): 1771.

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Studies on the Energy Band Structure and Conducting Mechanism of Reduced-state Polyhalogenoaniline

LIN Xian-Jie¹, XU Long-Jun², ZHAO Cheng-Da³

1. Chemistry Department, Heze Teachers′College, Heze, 274015;
2. Resources and Environment College, Chongqing University;
3. Chemistry Department, Morthoast Normal University, Changchun, 130024

Received:1994-11-15 Online:1995-11-24 Published:1995-11-24

Abstract

Abstract: In this paper,the energy band structure and the conducting machanism of polyhalogenoaniline have been studied by using EHMO-CO method. The result showed that the carrier of polyhalogenoaniline is monopolaron and the polaron lattice is formed on the chains of the polyhalogenoaniline, We find that substitution affects the conductivity of the polymer is due to that the band width of the highest occupied energy band(HOBW) is changed, but the doping raises greatly the conductivity of the polymer because the band gap between the HOBW and the LUBW is markedly lessened.The role of d-orbital in the energy band of polymer is discussed.

Key words: Polyhalogenoaniline, Energy band structure, Conducting mechanism, Monopolaron

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LIN Xian-Jie, XU Long-Jun, ZHAO Cheng-Da. Studies on the Energy Band Structure and Conducting Mechanism of Reduced-state Polyhalogenoaniline[J]. Chem. J. Chinese Universities, 1995, 16(11): 1771.

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Studies on the Energy Band Structure and Conducting Mechanism of Reduced-state Polyhalogenoaniline

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