The electronic and lattice structures of the ground and the polaron states of polymer poly (phenylene vinylene) (PPV)

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	The electronic and lattice structures of the ground and the polaron states of polymer poly (phenylene vinylene) (PPV)
	K. L. Yao; S. E. Han; Y. F. Duan
	2001
发表期刊	Communications in Theoretical Physics
ISSN	0253-6102
卷号	36 期号:1 页码:109-114
摘要	The electronic and lattice structures of poly (phenylene vinylene) (PPV) are studied theoretically. Both the electron-electron and electron-phonon interactions are taken into account in the Pariser-Parr-Pople model. The electronic band and the lattice structure of the ground state and the polaronic state are calculated by means of the unrestricted Hartree-Fock method. In the ground state, there exist eight bands in PPV including four valence bands and four conduction bands, and the benzenes can be considered to be rigid. The polaron induces the split of energy bands. There are four localized electronic states within the energy gap. The defect of the polaron appears to extend over about 5 units. The benzenes are strongly affected by the electron-phonon interaction. Our calculation for the energy band structure of the ground and polaron states are consistent with experimental absorption spectra. The results of our calculation show that the electron-phonon and inter-site electron-electron interactions play an important role in determining the electronic and lattice structures.
部门归属	huazhong univ sci & technol, dept phys, wuhan 430074, peoples r china. huazhong univ sci & technol, natl lab laser technol, wuhan 430074, peoples r china. chinese acad sci, int ctr mat phys, shenyang 110015, peoples r china.;yao, kl (reprint author), huazhong univ sci & technol, dept phys, wuhan 430074, peoples r china
关键词	Electronic Structure Polaron State Ppv Benzenes Conjugated Polymers Trans-stilbene Poly(P-phenylene Vinylene) Conducting Polymers Band-gap Triplet Absorption Poly(Para-phenylenevinylene) Excitons Singlet
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WOS记录号	WOS:000170498000020
引用统计
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/36876
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	K. L. Yao,S. E. Han,Y. F. Duan. The electronic and lattice structures of the ground and the polaron states of polymer poly (phenylene vinylene) (PPV)[J]. Communications in Theoretical Physics,2001,36(1):109-114.
APA	K. L. Yao,S. E. Han,&Y. F. Duan.(2001).The electronic and lattice structures of the ground and the polaron states of polymer poly (phenylene vinylene) (PPV).Communications in Theoretical Physics,36(1),109-114.
MLA	K. L. Yao,et al."The electronic and lattice structures of the ground and the polaron states of polymer poly (phenylene vinylene) (PPV)".Communications in Theoretical Physics 36.1(2001):109-114.