Charge Mobility Prediction in Organic Semiconductors: Comparison of Second-Order Cumulant Approximation and Transient Localization Theory

2019 ◽  
Vol 123 (31) ◽  
pp. 18804-18812 ◽  
Author(s):  
Alessandro Landi
Keyword(s):  
Organic Semiconductors ◽  
Second Order ◽  
Mobility Prediction ◽  
Charge Mobility ◽  
Localization Theory

A metrology perspective on the dark injection transient current method for charge mobility determination in organic semiconductors

2011 ◽  
Vol 109 (9) ◽  
pp. 093707 ◽  
Author(s):  
T. Esward ◽  
S. Knox ◽  
H. Jones ◽  
P. Brewer ◽  
C. Murphy ◽  
...  
Keyword(s):  
Organic Semiconductors ◽  
Current Method ◽  
Transient Current ◽  
Charge Mobility

A novel structure of grid spirofluorene: a new organic semiconductor with low reorganization energy

2019 ◽  
Vol 43 (20) ◽  
pp. 7790-7796 ◽  
Author(s):  
Lei Yang ◽  
Jie Mao ◽  
Cheng-Zhu Yin ◽  
Mohamad Akbar Ali ◽  
Xiang-Ping Wu ◽  
...  
Keyword(s):  
Organic Semiconductors ◽  
Organic Semiconductor ◽  
Reorganization Energy ◽  
Charge Mobility ◽  
Inorganic Semiconductors ◽  
Novel Structure ◽  
Lower Charge

The lower charge mobility of organic semiconductors relative to that of inorganic semiconductors is a thorny problem that still has not been resolved.

Molecular stacking effect on photoluminescence quantum yield and charge mobility of organic semiconductors

2017 ◽  
Vol 19 (44) ◽  
pp. 30147-30156 ◽  
Author(s):  
Jianzhong Fan ◽  
Lili Lin ◽  
Chuan-Kui Wang
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Quantum Yield ◽  
Organic Semiconductors ◽  
Charge Mobility ◽  
Photoluminescence Quantum Yield ◽  
Stacking Effect ◽  
Molecular Stacking

The molecular stacking effect on photoluminescence quantum yield and charge mobility is theoretically investigated by the QM/MM method and Monte Carlo simulation, respectively.

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 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.

Prediction of charge mobility in organic semiconductors with consideration of the grain-size effect

2016 ◽  
Author(s):  
Jin Woo Park ◽  
Kyu Il Lee ◽  
Youn-Suk Choi ◽  
Jung-Hwa Kim ◽  
Daun Jeong ◽  
...  
Keyword(s):  
Grain Size ◽  
Size Effect ◽  
Organic Semiconductors ◽  
Grain Size Effect ◽  
Charge 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

Hole Hopping Rates in Organic Semiconductors: A Second-Order Cumulant Approach

2018 ◽  
Vol 14 (3) ◽  
pp. 1594-1601 ◽  
Author(s):  
Alessandro Landi ◽  
Raffaele Borrelli ◽  
Amedeo Capobianco ◽  
Amalia Velardo ◽  
Andrea Peluso
Keyword(s):  
Organic Semiconductors ◽  
Second Order
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