By a News Reporter-Staff News Editor at Physics Week -- Investigators publish new report on Organic Electronics. According to news reporting out of Beijing, People's Republic of China, by VerticalNews editors, research stated, "Understanding the carrier transport processes and predicting the carrier mobility from first principle in organic electronic materials has been a longstanding challenge. We have applied the nonadiabatic Ehrenfest dynamics coupled with density functional tight binding (DFTB) to investigate the carrier motion in the donor acceptor type polymer for photovoltaics."
Our news journalists obtained a quote from the research from the Institute of Chemistry, "The equations of motion for the electrons are evolved under the fixed subspace spanned by the active molecular orbitals during each nuclear time step, and the feedback from charge to the nuclei motions, namely, the polaronic effect, is considered. We then use this methodology to investigate the charge transport dynamics for the ladder-type poly(p-phenylenes) (LPPP) and poly(diketopyrrolo-pyrrole (DPP)) series with similar to 2 x 10(3) atoms. The carrier mobilities are evaluated via the diffusion process. It was found that the diffusion abilities are determined by the magnitude of transfer integrals and localization length for frontier orbital, which is caused by the self-trapping effects (polaron) arising from the double bond stretching and twisting motions."
According to the news editors, the research concluded: "This method can be useful in exploring the underlying charge transport behavior and improving the structure design of materials in organic electronics."
For more information on this research see: Nonadiabatic Molecular Dynamics Modeling of the Intrachain Charge Transport in Conjugated Diketopyrrolo-pyrrole Polymers. Journal of Physical Chemistry C, 2014;118(13):6631-6640. Journal of Physical Chemistry C can be contacted at: Amer Chemical Soc, 1155 16TH St, NW, Washington, DC 20036, USA. (American Chemical Society - www.acs.org; Journal of Physical Chemistry C - www.pubs.acs.org/journal/jpccck)
Our news journalists report that additional information may be obtained by contacting X. Gao, Chinese Academy Sci, BNLMS, Inst Chem, Key Lab Organ Solids, Beijing 100190, People's Republic of China. Additional authors for this research include H. Geng, Q. Peng, J.J. Ren, Y.P. Yi, D. Wang and Z.G. Shuai.
Keywords for this news article include: Asia, Beijing, Physics, Nanotechnology, Molecular Dynamics, Emerging Technologies, People's Republic of China
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