Evaluation of Charge Mobility in Organic Materials: From Localized to Delocalized Descriptions at a First-Principles Level

2010 ◽  
Vol 23 (9) ◽  
pp. 1145-1153 ◽  
Author(s):  
Zhigang Shuai ◽  
Linjun Wang ◽  
Qikai Li
Keyword(s):  
First Principles ◽  
Organic Materials ◽  
Charge Mobility

Prediction of Charge Mobility in Amorphous Organic Materials through the Application of Hopping Theory

2011 ◽  
Vol 7 (8) ◽  
pp. 2556-2567 ◽  
Author(s):  
Choongkeun Lee ◽  
Robert Waterland ◽  
Karl Sohlberg
Keyword(s):  
Organic Materials ◽  
Charge Mobility

First-principles prediction of charge mobility in carbon and organic nanomaterials

Nanoscale ◽  
2012 ◽  
Vol 4 (15) ◽  
pp. 4348 ◽  
Author(s):  
Jinyang Xi ◽  
Mengqiu Long ◽  
Ling Tang ◽  
Dong Wang ◽  
Zhigang Shuai
Keyword(s):  
First Principles ◽  
Charge Mobility ◽  
Organic Nanomaterials

ChemInform Abstract: Computational Methods for Design of Organic Materials with High Charge Mobility

ChemInform ◽  
2010 ◽  
Vol 41 (17) ◽  
Author(s):  
Linjun Wang ◽  
Guangjun Nan ◽  
Xiaodi Yang ◽  
Qian Peng ◽  
Qikai Li ◽  
...  
Keyword(s):  
Computational Methods ◽  
Organic Materials ◽  
Charge Mobility ◽  
High Charge

First-Principles Prediction of the Charge Mobility in Black Phosphorus Semiconductor Nanoribbons

2015 ◽  
Vol 6 (20) ◽  
pp. 4141-4147 ◽  
Author(s):  
Jin Xiao ◽  
Mengqiu Long ◽  
Xiaojiao Zhang ◽  
Dan Zhang ◽  
Hui Xu ◽  
...  
Keyword(s):  
First Principles ◽  
Black Phosphorus ◽  
Charge Mobility

Application of hopping theory for the prediction of charge mobility in amorphous organic materials

2012 ◽  
Vol 1402 ◽  
Author(s):  
Karl Sohlberg ◽  
Choongkeun Lee ◽  
Robert Waterland
Keyword(s):  
Detailed Analysis ◽  
Organic Materials ◽  
Reorganization Energy ◽  
Hole Mobility ◽  
Charge Hole ◽  
Numerical Approximations ◽  
Material Density ◽  
Charge Mobility ◽  
Lower Charge ◽  
Insight Into

ABSTRACTThe application of hopping theory for the prediction of charge (hole) mobility in amorphous organic molecular materials is studied in detail. Application is made to amorphous cells of N,N’-diphenyl-N,N’-bis-(3-methylphenylene)-1,1’-diphenyl-4,4’-diamine (TPD), N4,N4’-di(biphenyl-3-yl)-N4,N4’-diphenylbiphenyl-4,4’-diamine (mBPD), 1,1-bis-(4,4’-diethylaminophenyl)-4,4-diphenyl-1,3,butadinene (DEPB), N1,N4-di(naphthalen-1-yl)-N1,N4-diphenylbenzene-1,4-diamine (NNP), and N,N’-bis[9,9-dimethyl-2-fluorenyl]-N,N’-diphenyl-9,9-dimethylfluorene-2,7-diamine (pFFA). Detailed analysis of the computation of each of the parameters in the equations for hopping rate is presented, including studies of their convergence with respect to various numerical approximations. Based on these convergence studies, the most robust practical methodology is applied to investigate the dependence of mobility on such parameters as the monomer reorganization energy, the monomer-monomer coupling and the material density. The results give insight into what factors should be controlled to develop materials with higher (or lower) charge (hole) mobility, and what will be required to improve the accuracy of predictions of mobility in amorphous organic materials.

scholarly journals Direct probe of the nuclear modes limiting charge mobility in molecular semiconductors

2019 ◽  
Vol 6 (1) ◽  
pp. 182-191 ◽  
Author(s):  
Thomas F. Harrelson ◽  
Varuni Dantanarayana ◽  
Xiaoyu Xie ◽  
Correy Koshnick ◽  
Dingqi Nai ◽  
...  
Keyword(s):  
Neutron Scattering ◽  
Organic Semiconductors ◽  
First Principles ◽  
Inelastic Neutron Scattering ◽  
Inelastic Neutron ◽  
Charge Mobility ◽  
Molecular Semiconductors

The charge mobility of organic semiconductors are accurately predicted using first principles simulations validated by inelastic neutron scattering experiments.

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