Electron Correlation Effects in Polaron-Pair Recombination in Conjugated Polymers  

作　　者：赵红霞 赵晖 陈宇光 鄢永红 

机构地区：[1]Key Laboratory for Advanced Microstructure Materials of the Ministry of Education, and Department of Physics, Tongji University, Shanghai 200092 [2]Department of Physics, Shaoxing University, Shaoxing 312000

出　　处：《Chinese Physics Letters》2015年第4期85-89,共5页中国物理快报（英文版）

基　　金：Supported by the National Natural Science Foundation of China under Grant No 11474218

摘　　要：Within a Su-Schriffer-Heeger model modified to include electron-electron interaction and an external electric field, we investigate the dynamics of oppositely charged polarons in a polymer chain in the presence of both electron-phonon and electron-electron interactions under the influence of an external electric field. We adopt a multi-configurational time-dependent Hartree-Fock method for the time-dependent Schrodinger equation and the Newtonian equation of motion for a lattice. Our results show that the on-site Coulomb interaction is of fundamental importance and favors the recombination between the pairs of polarons, and the yield of excitons depends crucially on the strength of the on-site Coulomb interaction U. Furthermore, the influence of the nearest neighbor interaction V is also discussed.Within a Su-Schriffer-Heeger model modified to include electron-electron interaction and an external electric field, we investigate the dynamics of oppositely charged polarons in a polymer chain in the presence of both electron-phonon and electron-electron interactions under the influence of an external electric field. We adopt a multi-configurational time-dependent Hartree-Fock method for the time-dependent Schrodinger equation and the Newtonian equation of motion for a lattice. Our results show that the on-site Coulomb interaction is of fundamental importance and favors the recombination between the pairs of polarons, and the yield of excitons depends crucially on the strength of the on-site Coulomb interaction U. Furthermore, the influence of the nearest neighbor interaction V is also discussed.

关 键 词：Electron Correlation Effects in Polaron-Pair Recombination in Conjugated Polymers 

分 类 号：O631[理学—高分子化学]