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: Key Laboratory for Advanced Microstructure Materials of the Ministry of Education,and Department of
• 出 处: Chinese Physics Letters
• 发表日期: 2015年04期
• 关键词: exciton phonon Coulomb Hartree recombination Correlation Electron neighbor Newto

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 Seld.We adopt a multi-configurational time-dependent Hartree-Fock method for the time-dependent Schr(o|¨)dinger 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 Seld. We adopt a multi-configurational time-dependent Hartree-Fock method for the time-dependent Schr (o | ¨) dinger 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.