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

Theoretical investigation on charge transport parameters of two novel heterotetracenes as ambipolar organic semiconductors

2014 ◽  
Vol 188 ◽  
pp. 146-155 ◽  
Author(s):  
Caibin Zhao ◽  
Yalu Guo ◽  
Lin Guan ◽  
Hongguang Ge ◽  
Shiwei Yin ◽  
...  
Keyword(s):  
Charge Transport ◽  
Organic Semiconductors ◽  
Theoretical Investigation ◽  
Transport Parameters

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.

Effect of Electronic Polarization on Charge-Transport Parameters in Molecular Organic Semiconductors

2006 ◽  
Vol 128 (30) ◽  
pp. 9882-9886 ◽  
Author(s):  
Edward F. Valeev ◽  
Veaceslav Coropceanu ◽  
Demetrio A. da Silva Filho ◽  
Seyhan Salman ◽  
Jean-Luc Brédas
Keyword(s):  
Charge Transport ◽  
Organic Semiconductors ◽  
Transport Parameters ◽  
Electronic Polarization

scholarly journals Charge mobility calculation of organic semiconductors without use of experimental single-crystal data

2020 ◽  
Vol 10 (1) ◽  
Author(s):  
Hiroyuki Ishii ◽  
Shigeaki Obata ◽  
Naoyuki Niitsu ◽  
Shun Watanabe ◽  
Hitoshi Goto ◽  
...  
Keyword(s):  
Single Crystal ◽  
Charge Transport ◽  
Transport Properties ◽  
Organic Semiconductors ◽  
Material Properties ◽  
High Performance ◽  
Early Stage ◽  
Practical Method ◽  
Crystal Data ◽  
Charge Mobility

Abstract Prediction of material properties of newly designed molecules is a long-term goal in organic electronics. In general, it is a difficult problem, because the material properties are dominated by the unknown packing structure. We present a practical method to obtain charge transport properties of organic single crystals, without use of experimental single-crystal data. As a demonstration, we employ the promising molecule C10–DNBDT. We succeeded in quantitative evaluation of charge mobility of the single crystal using our quantum wave-packet dynamical simulation method. Here, the single-crystal data is computationally obtained by searching possible packing structures from structural formula of the molecule. We increase accuracy in identifying the actual crystal structure from suggested ones by using not only crystal energy but also similarity between calculated and experimental powder X-ray diffraction patterns. The proposed methodology can be a theoretical design technique for efficiently developing new high-performance organic semiconductors, since it can estimate the charge transport properties at early stage in the process of material development.

The external electric field effect on the charge transport performance of organic semiconductors: a theoretical investigation

2021 ◽  
Author(s):  
Xueying Lu ◽  
Yajing Sun ◽  
Wenping Hu
Keyword(s):  
Electric Field ◽  
Charge Transport ◽  
Transport Properties ◽  
External Electric Field ◽  
Organic Semiconductors ◽  
Theoretical Investigation ◽  
Field Effect ◽  
Electric Field Effect ◽  
Charge Mobility ◽  
External Electric Field Effect

Efficiently controlling the charge transport properties of existing organic semiconductors to achieve a higher charge mobility is one of the hottest issues in the field of organic electronics. Compared with...

Spatial and orientational dependence of electron transfer parameters in aggregates of iridium-containing host materials for OLEDs: coupling constrained density functional theory with molecular dynamics

2018 ◽  
Vol 20 (45) ◽  
pp. 28393-28399 ◽  
Author(s):  
Matteo Baldoni ◽  
Andrea Lorenzoni ◽  
Alessandro Pecchia ◽  
Francesco Mercuri
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Electron Transfer ◽  
Charge Transport ◽  
Organic Semiconductors ◽  
Density Functional ◽  
Transport Parameters ◽  
Functional Theory ◽  
Host Materials ◽  
Transfer Parameters

The integration between molecular dynamics and constrained density functional theory allows to evaluate charge transport parameters in bulk organic semiconductors.

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>

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