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高等学校化学研究 ›› 1995, Vol. 11 ›› Issue (3): 228-231.

• Articles • 上一篇    下一篇

Electric Anisotropy and Two-dimensional Energy Band of Undoped and Heavily Doped Polyacetylene

HUANG Zong-liao1, WANG Xiu-jun1, TONG La-ga1, LI Bai-tao1, WANG Rong-shun1, BEI YOng-ping1   

  1. 1. Department of Chemistry, Northeast Normal University, Changchun, 130024;
    2. 7th Department, Harbin Institute of technology, Harbin, 150006
  • 收稿日期:1994-09-21 出版日期:1995-08-24 发布日期:2011-08-17

Electric Anisotropy and Two-dimensional Energy Band of Undoped and Heavily Doped Polyacetylene

HUANG Zong-liao1, WANG Xiu-jun1, TONG La-ga1, LI Bai-tao1, WANG Rong-shun1, BEI YOng-ping1   

  1. 1. Department of Chemistry, Northeast Normal University, Changchun, 130024;
    2. 7th Department, Harbin Institute of technology, Harbin, 150006
  • Received:1994-09-21 Online:1995-08-24 Published:2011-08-17

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摘要： Based on the known crystal data, we used the EHMACC(EHMO/CO) methodto calculate the twotlimensional energy band of both undoped and heavily iodine-doped polyacetylene (PA).The results show that (1) I-doping obviously reducesthe niagnitudes of Eg, Eg⊥; (2) in the conducting process along the direction per-pendicular to PAchain, the P-type AOof iodine plays a very important role, i- e.,the conducting bridge to transport the charge between the two neighbor PAchains.I-doping reniarkably increases σT value while the conducting process will reduce theratio magnitude of σ/σ⊥.Therefore, heavily I-doping makes PAchange fromsimeconductor to conductor which obviously has 2-D conductive ability.

关键词: Conductive polymer, 2-D energy band, Electric anisotropy

Abstract: Based on the known crystal data, we used the EHMACC(EHMO/CO) methodto calculate the twotlimensional energy band of both undoped and heavily iodine-doped polyacetylene (PA).The results show that (1) I-doping obviously reducesthe niagnitudes of Eg, Eg⊥; (2) in the conducting process along the direction per-pendicular to PAchain, the P-type AOof iodine plays a very important role, i- e.,the conducting bridge to transport the charge between the two neighbor PAchains.I-doping reniarkably increases σT value while the conducting process will reduce theratio magnitude of σ/σ⊥.Therefore, heavily I-doping makes PAchange fromsimeconductor to conductor which obviously has 2-D conductive ability.

Key words: Conductive polymer, 2-D energy band, Electric anisotropy