Multi-Scale Approach to Non-Adiabatic Charge Transport in High-Mobility Organic Semiconductors

2015 ◽  
Vol 11 (11) ◽  
pp. 5068-5082 ◽  
Author(s):  
Alexander Heck ◽  
Julian J. Kranz ◽  
Tomáš Kubař ◽  
Marcus Elstner
Keyword(s):  
Charge Transport ◽  
Organic Semiconductors ◽  
High Mobility ◽  
Multi Scale

scholarly journals How to calculate charge mobility in molecular materials from surface hopping non-adiabatic molecular dynamics – beyond the hopping/band paradigm

2019 ◽  
Vol 21 (48) ◽  
pp. 26368-26386 ◽  
Author(s):  
Antoine Carof ◽  
Samuele Giannini ◽  
Jochen Blumberger
Keyword(s):  
Molecular Dynamics ◽  
Charge Transfer ◽  
Charge Transport ◽  
Organic Semiconductors ◽  
High Mobility ◽  
Molecular Materials ◽  
Surface Hopping ◽  
Charge Mobility

We present an efficient surface hopping approach tailored to study charge transport in high mobility organic semiconductors and discuss key improvements with regard to decoherence, trivial crossings and spurious charge transfer.

scholarly journals Impact of Low-Frequency Vibrations on Charge Transport in High-Mobility Organic Semiconductors (Phys. Status Solidi RRL 3/2019)

2019 ◽  
Vol 13 (3) ◽  
pp. 1970016 ◽  
Author(s):  
Andrey Yu. Sosorev ◽  
Dmitry R. Maslennikov ◽  
Oleg G. Kharlanov ◽  
Ivan Yu. Chernyshov ◽  
Vladimir V. Bruevich ◽  
...  
Keyword(s):  
Charge Transport ◽  
Organic Semiconductors ◽  
Low Frequency ◽  
High Mobility

Impact of Low‐Frequency Vibrations on Charge Transport in High‐Mobility Organic Semiconductors

2018 ◽  
pp. 1800485 ◽  
Author(s):  
Andrey Yu. Sosorev ◽  
Dmitry R. Maslennikov ◽  
Oleg G. Kharlanov ◽  
Ivan Yu. Chernyshov ◽  
Vladimir V. Bruevich ◽  
...  
Keyword(s):  
Charge Transport ◽  
Organic Semiconductors ◽  
Low Frequency ◽  
High Mobility

Charge-transport in Organic Semiconductors: Probing High Mobility with Light

2013 ◽  
Vol 1568 ◽  
Author(s):  
Demetrio A da Silva Filho ◽  
Pedro Henrique de Oliveira Neto ◽  
M. Carmen Ruiz Delgado ◽  
Juan T. Lopez Navarrete ◽  
Juan Casado
Keyword(s):  
Charge Transport ◽  
Organic Semiconductors ◽  
High Mobility ◽  
Charge Carriers ◽  
Experimental Result ◽  
Mobility Of Charge Carriers ◽  
Vis Spectroscopy ◽  
Efficient Charge ◽  
Processing Techniques ◽  
Improve Device

ABSTRACTEfficient charge transport is key to the operation of the various devices based on organic semiconductors, such as OLEDs, OPVs and OFETs. Both academia and industry are investing heavily in the development of new organic materials and processing techniques to improve device performance. An important parameter to tweak is the mobility of charge carriers. Triggered by an experimental result, here we investigate whether this parameter can be probed indirectly using UV-VIS spectroscopy. This would simplify the process of characterization and optimization of the mobility in amorphous molecular films, for example.

Suppression of dynamic disorder by electrostatic interactions in structurally close organic semiconductors

2021 ◽  
Author(s):  
Andrey Yurievich Sosorev ◽  
Olga Parashchuk ◽  
Nikita Tukachev ◽  
Dmitry Maslennikov ◽  
Dmitry Dominsky ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Charge Transport ◽  
Organic Semiconductors ◽  
Electrostatic Interactions ◽  
High Mobility ◽  
Dynamic Disorder ◽  
Transfer Integrals

Dynamic disorder manifested in fluctuations of charge transfer integrals considerably hinders charge transport in high-mobility organic semiconductors. Accordingly, strategies for suppression of the dynamic disorder are highly desirable. In this...

scholarly journals Role of transport band edge variation on delocalized charge transport in high-mobility crystalline organic semiconductors

2017 ◽  
Vol 96 (12) ◽  
Author(s):  
Andrey Kadashchuk ◽  
Fei Tong ◽  
Robby Janneck ◽  
Ivan I. Fishchuk ◽  
Alexander Mityashin ◽  
...  
Keyword(s):  
Charge Transport ◽  
Organic Semiconductors ◽  
High Mobility ◽  
Band Edge

Design and Synthesis of Two-Dimensional Covalent Organic Frameworks with Four-Arm Cores: Prediction of Remarkable Ambipolar Charge-Transport Properties

2019 ◽  
Author(s):  
Simil Thomas ◽  
Hong Li ◽  
Raghunath R. Dasari ◽  
Austin Evans ◽  
William Dichtel ◽  
...  
Keyword(s):  
Charge Transport ◽  
Organic Semiconductors ◽  
Density Functional ◽  
Polymer Networks ◽  
Two Dimensional ◽  
Covalent Organic Frameworks ◽  
X Ray Diffraction ◽  
Zinc Porphyrin ◽  
Design And Synthesis ◽  
Predicted Values

<p>We have considered three two-dimensional (2D) π-conjugated polymer networks (i.e., covalent organic frameworks, COFs) materials based on pyrene, porphyrin, and zinc-porphyrin cores connected <i>via</i> diacetylenic linkers. Their electronic structures, investigated at the density functional theory global-hybrid level, are indicative of valence and conduction bands that have large widths, ranging between 1 and 2 eV. Using a molecular approach to derive the electronic couplings between adjacent core units and the electron-vibration couplings, the three π-conjugated 2D COFs are predicted to have ambipolar charge-transport characteristics with electron and hole mobilities in the range of 65-95 cm<sup>2</sup>V<sup>-1</sup>s<sup>-1</sup>. Such predicted values rank these 2D COFs among the highest-mobility organic semiconductors. In addition, we have synthesized the zinc-porphyrin based 2D COF and carried out structural characterization via powder X-ray diffraction and surface area analysis, which demonstrates the feasability of these electroactive networks.</p>

Wide-bandgap organic nanocrystals with high mobility and tunable lasing emission

2021 ◽  
Author(s):  
Yin-Xiang Li ◽  
Wei Liu ◽  
Meng-Na Yu ◽  
Xue-Mei Dong ◽  
Chang-Jin Ou ◽  
...  
Keyword(s):  
Charge Transport ◽  
High Mobility ◽  
Wide Bandgap ◽  
Strong Emission ◽  
Organic Nanocrystals ◽  
Dual Color ◽  
Efficient Charge

Wide-bandgap organic nanocrystals are developed. The strong emission, efficient charge transport and tunable dual-color lasing characters indicate their superior photoelectric integrated property toward potential multifunctional applications.

Rational design and crystal structure prediction of ring-fused double-PDI compounds as n-channel organic semiconductors: a DFT study

2021 ◽  
Author(s):  
Suryakanti Debata ◽  
Smruti R. Sahoo ◽  
Rudranarayan Khatua ◽  
Sridhar Sahu
Keyword(s):  
Crystal Structure ◽  
Charge Transport ◽  
Organic Semiconductors ◽  
Structure Prediction ◽  
Rational Design ◽  
Molecular Design ◽  
Design Strategy ◽  
Dft Study ◽  
Crystal Structure Prediction ◽  
Model Compounds

In this study, we present an effective molecular design strategy to develop the n-type charge transport characteristics in organic semiconductors, using ring-fused double perylene diimides (DPDIs) as the model compounds.

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