Phase-breaking effect on polaron transport in organic conjugated polymers

Meng, Ruixuan; Yin, Sun; Zheng, Yujun; Yang, Liu; Xie, Shijie; Saxena, Avadh

doi:10.1016/j.orgel.2017.06.026

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

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Abstract

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:

^[1]; Yin, Sun ^[1]; Zheng, Yujun ^[1]; Yang, Liu ^[1]; Xie, Shijie ^[1];

^[2]

Shandong Univ., Jinan (China)
Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

Publication Date:: Thu Jun 15 00:00:00 EDT 2017

Research Org.:: Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

Sponsoring Org.:: USDOE Laboratory Directed Research and Development (LDRD) Program

OSTI Identifier:: 1369209

Report Number(s):: LA-UR-17-23381
Journal ID: ISSN 1566-1199

Grant/Contract Number:: AC52-06NA25396

Resource Type:: Accepted Manuscript

Journal Name:: Organic Electronics

Additional Journal Information:: Journal Volume: 49; Journal Issue: C; Journal ID: ISSN 1566-1199

Publisher:: Elsevier

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE; Material Science

Citation Formats


                    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., 2017. 
Web.  doi:10.1016/j.orgel.2017.06.026.

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                    Meng, Ruixuan, Yin, Sun, Zheng, Yujun, Yang, Liu, Xie, Shijie, & Saxena, Avadh. Phase-breaking effect on polaron transport in organic conjugated polymers.  United States.  https://doi.org/10.1016/j.orgel.2017.06.026

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                    Meng, Ruixuan, Yin, Sun, Zheng, Yujun, Yang, Liu, Xie, Shijie, and Saxena, Avadh. Thu .  
"Phase-breaking effect on polaron transport in organic conjugated polymers".  United States.  https://doi.org/10.1016/j.orgel.2017.06.026.  https://www.osti.gov/servlets/purl/1369209.

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@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         = {Thu Jun 15 00:00:00 EDT 2017},

  month        = {Thu Jun 15 00:00:00 EDT 2017}

}

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