Effects of polarons on static polarizabilities and second order hyperpolarizabilities of conjugated polymers

doi:10.1088/1674-1056/19/12/127105

中国物理B ›› 2010, Vol. 19 ›› Issue (12): 127105-127105.doi: 10.1088/1674-1056/19/12/127105

Effects of polarons on static polarizabilities and second order hyperpolarizabilities of conjugated polymers

孟艳¹, 邸冰¹, 王淑玲¹, 安忠¹, 王亚东²

(1)College of Physics, Hebei Normal University, Shijiazhuang 050016, China; Hebei Advanced Thin Films Laboratory, Shijiazhuang 050016, China; (2)College of Physics, Hebei Normal University, Shijiazhuang 050016, China; Hebei Advanced Thin Films Laboratory, Shijiazhuang 050016, China; Zhangjiakou Vocational and Technical College, Zhangjiakou 075051, China

收稿日期:2010-06-20 修回日期:2010-07-24 出版日期:2010-12-15 发布日期:2010-12-15
基金资助:
Project supported by the National Natural Science Foundation of China (Grant No. 10574037), the Program for New Century Excellent Talents in University of Ministry of Education of China (Grant No. NCET-05-0262), the Hebei Provincial Outstanding Youth Science Fund (Grant No. A2009001512), the Key Project of Ministry of Education of China (Grant No. 210021), the Natural Science Fund of Hebei Province, China (Grant No. A2010000357), and the Educational Commission of Hebei Province, China (Grant No. 2007124).

Effects of polarons on static polarizabilities and second order hyperpolarizabilities of conjugated polymers

Wang Ya-Dong(王亚东)^a)b)c), Meng Yan(孟艳)^a)b), Di Bing(邸冰)^a)b), Wang Shu-Ling(王淑玲)^a)b), and An Zhong(安忠)^a)b)†

^a College of Physics, Hebei Normal University, Shijiazhuang 050016, China; ^b Hebei Advanced Thin Films Laboratory, Shijiazhuang 050016, China; ^cZhangjiakou Vocational and Technical College, Zhangjiakou 075051, China

Received:2010-06-20 Revised:2010-07-24 Online:2010-12-15 Published:2010-12-15
Supported by:
Project supported by the National Natural Science Foundation of China (Grant No. 10574037), the Program for New Century Excellent Talents in University of Ministry of Education of China (Grant No. NCET-05-0262), the Hebei Provincial Outstanding Youth Science Fund (Grant No. A2009001512), the Key Project of Ministry of Education of China (Grant No. 210021), the Natural Science Fund of Hebei Province, China (Grant No. A2010000357), and the Educational Commission of Hebei Province, China (Grant No. 2007124).

摘要/Abstract

摘要： According to the one-dimensional tight-binding SuSchrieffer–Heeger model, we have investigated the effects of charged polarons on the static polarizability, α_xx, and the second order hyperpolarizabilities, γ_xxxx, of conjugated polymers. Our results are consistent qualitatively with previous ab initio and semi-empirical calculations. The origin of the universal growth is discussed using a local-view formalism that is based on the local atomic charge derivatives. Furthermore, combining the Su–Schrieffer–Heeger model and the extended Hubbard model, we have investigated systematically the effects of electron–electron interactions on α_xx and γ_xxxx of charged polymer chains. For a fixed value of the nearest-neighbour interaction V, the values of α_xx and γ_xxxx increase as the on-site Coulomb interaction U increases for Uc and decrease with U for U >U_c, where U_c is a critical value of U at which the static polarizability or the second order hyperpolarizability reaches a maximal value of α_max or γ_max. It is found that the effect of the e–e interaction on the value of α_xx is dependent on the ratio between U and V for either a short or a long charged polymer. Whereas, that effect on the value of γ_xxxx is sensitive both to the ratio of U to V and to the size of the molecule.

Abstract: According to the one-dimensional tight-binding SuSchrieffer–Heeger model, we have investigated the effects of charged polarons on the static polarizability, $\alpha$_xx, and the second order hyperpolarizabilities, $\gamma$_xxxx, of conjugated polymers. Our results are consistent qualitatively with previous ab initio and semi-empirical calculations. The origin of the universal growth is discussed using a local-view formalism that is based on the local atomic charge derivatives. Furthermore, combining the Su–Schrieffer–Heeger model and the extended Hubbard model, we have investigated systematically the effects of electron–electron interactions on $\alpha$_xx and $\gamma$_xxxx of charged polymer chains. For a fixed value of the nearest-neighbour interaction V, the values of $\alpha$_xx and $\gamma$_xxxx increase as the on-site Coulomb interaction U increases for U<U_c and decrease with U for U >U_c, where U_c is a critical value of U at which the static polarizability or the second order hyperpolarizability reaches a maximal value of $\alpha$_max or $\gamma$_max. It is found that the effect of the e–e interaction on the value of $\gamma$_xx is dependent on the ratio between U and V for either a short or a long charged polymer. Whereas, that effect on the value of $\gamma$_xxxx is sensitive both to the ratio of U to V and to the size of the molecule.

Key words: polaron, nonlinear optics, conjugated polymer

中图分类号:

7138

王亚东, 孟艳, 邸冰, 王淑玲, 安忠. Effects of polarons on static polarizabilities and second order hyperpolarizabilities of conjugated polymers[J]. 中国物理B, 2010, 19(12): 127105-127105.

Wang Ya-Dong(王亚东), Meng Yan(孟艳), Di Bing(邸冰), Wang Shu-Ling(王淑玲), and An Zhong(安忠). Effects of polarons on static polarizabilities and second order hyperpolarizabilities of conjugated polymers[J]. Chin. Phys. B, 2010, 19(12): 127105-127105.

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Effects of polarons on static polarizabilities and second order hyperpolarizabilities of conjugated polymers

Effects of polarons on static polarizabilities and second order hyperpolarizabilities of conjugated polymers

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