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Title: Phase-breaking effect on polaron transport in organic conjugated polymers

Despite intense investigations and many accepted viewpoints on theory and experiment, the coherent and incoherent carrier transport in organic semiconductors remains an unsettled topic due to the strong electron-phonon coupling. Based on the tight-binding Su-Schrieffer-Heeger (SSH) model combined with a non-adiabatic dynamics method, we study the effect of phase-breaking on polaron transport by introducing a group of phase-breaking factors into π-electron wave-functions in organic conjugated polymers. Two approaches are applied: the modification of the transfer integral and the phase-breaking addition to the wave-function. Within the former, it is found that a single site phase-breaking can trap a polaron. However, with a larger regular phase-breaking a polaron becomes more delocalized and lighter. Additionally, a group of disordered phase-breaking factors can make the polaron disperse in transport process. Within the latter approach, we show that the phase-breaking can render the delocalized state in valence band discrete and the state in the gap more localized. Consequently, the phase-breaking frequency and intensity can reduce the stability of a polaron. Furthermore, the phase-breaking in organic systems is the main factor that degrades the coherent transport and destroys the carrier stability.
Authors:
ORCiD logo [1] ;  [1] ;  [1] ;  [1] ;  [1] ; ORCiD logo [2]
  1. Shandong Univ., Jinan (China)
  2. Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Publication Date:
Report Number(s):
LA-UR-17-23381
Journal ID: ISSN 1566-1199
Grant/Contract Number:
AC52-06NA25396
Type:
Accepted Manuscript
Journal Name:
Organic Electronics
Additional Journal Information:
Journal Volume: 49; Journal Issue: C; Journal ID: ISSN 1566-1199
Publisher:
Elsevier
Research Org:
Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Sponsoring Org:
USDOE Laboratory Directed Research and Development (LDRD) Program
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; Material Science
OSTI Identifier:
1369209

Meng, Ruixuan, Yin, Sun, Zheng, Yujun, Yang, Liu, Xie, Shijie, and Saxena, Avadh. Phase-breaking effect on polaron transport in organic conjugated polymers. United States: N. p., Web. doi:10.1016/j.orgel.2017.06.026.
Meng, Ruixuan, Yin, Sun, Zheng, Yujun, Yang, Liu, Xie, Shijie, & Saxena, Avadh. Phase-breaking effect on polaron transport in organic conjugated polymers. United States. doi:10.1016/j.orgel.2017.06.026.
Meng, Ruixuan, Yin, Sun, Zheng, Yujun, Yang, Liu, Xie, Shijie, and Saxena, Avadh. 2017. "Phase-breaking effect on polaron transport in organic conjugated polymers". United States. doi:10.1016/j.orgel.2017.06.026. https://www.osti.gov/servlets/purl/1369209.
@article{osti_1369209,
title = {Phase-breaking effect on polaron transport in organic conjugated polymers},
author = {Meng, Ruixuan and Yin, Sun and Zheng, Yujun and Yang, Liu and Xie, Shijie and Saxena, Avadh},
abstractNote = {Despite intense investigations and many accepted viewpoints on theory and experiment, the coherent and incoherent carrier transport in organic semiconductors remains an unsettled topic due to the strong electron-phonon coupling. Based on the tight-binding Su-Schrieffer-Heeger (SSH) model combined with a non-adiabatic dynamics method, we study the effect of phase-breaking on polaron transport by introducing a group of phase-breaking factors into π-electron wave-functions in organic conjugated polymers. Two approaches are applied: the modification of the transfer integral and the phase-breaking addition to the wave-function. Within the former, it is found that a single site phase-breaking can trap a polaron. However, with a larger regular phase-breaking a polaron becomes more delocalized and lighter. Additionally, a group of disordered phase-breaking factors can make the polaron disperse in transport process. Within the latter approach, we show that the phase-breaking can render the delocalized state in valence band discrete and the state in the gap more localized. Consequently, the phase-breaking frequency and intensity can reduce the stability of a polaron. Furthermore, the phase-breaking in organic systems is the main factor that degrades the coherent transport and destroys the carrier stability.},
doi = {10.1016/j.orgel.2017.06.026},
journal = {Organic Electronics},
number = C,
volume = 49,
place = {United States},
year = {2017},
month = {6}
}