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 Molecular dynamics and charge transport in organic semiconductors: a classical approach to modeling electron transfer

2017 ◽  
Vol 8 (4) ◽  
pp. 2597-2609 ◽  
Author(s):  
Kenley M. Pelzer ◽  
Álvaro Vázquez-Mayagoitia ◽  
Laura E. Ratcliff ◽  
Sergei Tretiak ◽  
Raymond A. Bair ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Electron Transfer ◽  
Charge Transfer ◽  
Charge Transport ◽  
Ab Initio ◽  
Organic Semiconductors ◽  
Multiscale Approach ◽  
Classical Approach ◽  
Classical Molecular Dynamics

Using ab initio calculations of charges in PCBM fullerenes, a multiscale approach applies classical molecular dynamics to model charge transfer.

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...

Growth direction dependent separate-channel charge transport in organic weak charge-transfer co-crystal of anthracene-DTTCNQ

2022 ◽  
Author(s):  
Hui Jiang ◽  
Jun Ye ◽  
Peng Hu ◽  
Shengli Zhu ◽  
Yanqin Liang ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Charge Transport ◽  
Electronic Properties ◽  
Single Crystals ◽  
Organic Semiconductors ◽  
Crystal Engineering ◽  
Molecular Crystal ◽  
Growth Direction ◽  
Weak Charge ◽  
Separate Channel

Co-crystallization is an efficient way of molecular crystal engineering to tune the electronic properties of organic semiconductors. In this work, we synthesized anthracene-4,8-bis(dicyanomethylene)4,8-dihydrobenzo[1,2-b:4,5-b’]-dithiophene (DTTCNQ) single crystals as a template to...

scholarly journals Tuning of Molecular Electrostatic Potential Enables Efficient Charge Transport in Crystalline Azaacenes: A Computational Study

2020 ◽  
Author(s):  
Andrey Sosorev ◽  
Dmitry Dominskiy ◽  
Ivan Chernyshov ◽  
Roman Efremov
Keyword(s):  
Organic Semiconductors ◽  
Electrostatic Potential ◽  
Rational Design ◽  
Molecular Electrostatic Potential ◽  
Computational Study ◽  
High Mobility ◽  
Molecular Packing ◽  
Frontier Molecular Orbital ◽  
Charge Mobility ◽  
The Impact

Chemical versatility of organic semiconductors provides nearly unlimited opportunities for tuning their electronic properties. However, despite decades of research, relationship between molecular structure, molecular packing and charge mobility in these materials remains poorly understood. This reduces the search for high-mobility organic semiconductors to the inefficient trial-and-error approach. For clarifying the abovementioned relationship, investigations of the effect of small changes in the chemical structure on OSs properties are particularly important. In this study, we address computationally the impact of substitution of C-H atom pairs by nitrogen atoms (N-substitution) on molecular properties, molecular packing and charge mobility of crystalline oligoacenes. Besides of decreasing frontier molecular orbital levels, N-substitution dramatically alters molecular electrostatic potential yielding pronounced electron-rich and electron-deficient areas. These changes in the molecular electrostatic potential strengthen face-to-face and edge-to-edge interactions in the corresponding crystals and result in the crossover from the herringbone packing motif to π-stacking. When the electron-rich and electron-deficient areas are large, sharply defined and, probably, have certain symmetry, charge mobility increases up to 3-4 cm2V-1s-1. The results obtained highlight the potential of azaacenes for application in organic electronic devices and are expected to facilitate rational design of organic semiconductors for steady improvement of organic electronics.

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

From charge transport parameters to charge mobility in organic semiconductors through multiscale simulation

2014 ◽  
Vol 43 (8) ◽  
pp. 2662 ◽  
Author(s):  
Zhigang Shuai ◽  
Hua Geng ◽  
Wei Xu ◽  
Yi Liao ◽  
Jean-Marie André
Keyword(s):  
Charge Transport ◽  
Organic Semiconductors ◽  
Multiscale Simulation ◽  
Transport Parameters ◽  
Charge Mobility

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
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