Molecular packing and charge transport parameters in crystalline organic semiconductors from first-principles calculations

2010 ◽  
Vol 12 (32) ◽  
pp. 9381 ◽  
Author(s):  
J. C. Sancho-García ◽  
A. J. Pérez-Jiménez ◽  
Y. Olivier ◽  
J. Cornil
Keyword(s):  
Charge Transport ◽  
Organic Semiconductors ◽  
First Principles ◽  
Molecular Packing ◽  
First Principles Calculations ◽  
Transport Parameters

scholarly journals Hydrogenation and oxidation enhances the thermoelectric performance of Si2BN monolayer

2021 ◽  
Author(s):  
H. R. Mahida ◽  
Deobrat Singh ◽  
Yogesh Sonvane ◽  
Sanjeev K. Gupta ◽  
P. B. Thakor ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Charge Transport ◽  
Transport Properties ◽  
First Principles ◽  
Density Functional ◽  
Thermoelectric Performance ◽  
First Principles Calculations ◽  
Functional Theory

In the present study, we have investigated the structural, electronic, and charge transport properties of pristine, hydrogenated, and oxidized Si2BN monolayers via first-principles calculations based on density functional theory (DFT).

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

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

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 Active discovery of organic semiconductors

2021 ◽  
Vol 12 (1) ◽  
Author(s):  
Christian Kunkel ◽  
Johannes T. Margraf ◽  
Ke Chen ◽  
Harald Oberhofer ◽  
Karsten Reuter
Keyword(s):  
Organic Semiconductors ◽  
First Principles ◽  
Organic Molecules ◽  
Design Space ◽  
Chemical Space ◽  
Search Space ◽  
First Principles Calculations ◽  
Test Space ◽  
Predictive Quality ◽  
Conduction Properties

AbstractThe versatility of organic molecules generates a rich design space for organic semiconductors (OSCs) considered for electronics applications. Offering unparalleled promise for materials discovery, the vastness of this design space also dictates efficient search strategies. Here, we present an active machine learning (AML) approach that explores an unlimited search space through consecutive application of molecular morphing operations. Evaluating the suitability of OSC candidates on the basis of charge injection and mobility descriptors, the approach successively queries predictive-quality first-principles calculations to build a refining surrogate model. The AML approach is optimized in a truncated test space, providing deep methodological insight by visualizing it as a chemical space network. Significantly outperforming a conventional computational funnel, the optimized AML approach rapidly identifies well-known and hitherto unknown molecular OSC candidates with superior charge conduction properties. Most importantly, it constantly finds further candidates with highest efficiency while continuing its exploration of the endless design space.

Isomeric organic semiconductors containing fused-thiophene cores: molecular packing and charge transport

2018 ◽  
Vol 20 (19) ◽  
pp. 13171-13177 ◽  
Author(s):  
Dongfeng Dang ◽  
Pei Zhou ◽  
Yong Wu ◽  
Yanzi Xu ◽  
Ying Zhi ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Charge Transport ◽  
Organic Semiconductors ◽  
Liquid Crystalline ◽  
Molecular Packing ◽  
Transfer Properties

Isomeric TF1 and TF2 with fused-thiophene cores were developed to investigate their molecular packing properties, liquid crystalline properties and also charge transfer properties.

scholarly journals Charge-transport properties of 4-(1,2,2-triphenylvinyl)aniline salicylaldehyde hydrazone: tight-packing induced molecular `hardening'

IUCrJ ◽  
2017 ◽  
Vol 4 (5) ◽  
pp. 695-699 ◽  
Author(s):  
Huipeng Ma ◽  
Shuo Chai ◽  
Dengyi Chen ◽  
Jin-Dou Huang
Keyword(s):  
Charge Transport ◽  
Transport Properties ◽  
Crystal Packing ◽  
Reorganization Energy ◽  
Polymeric Materials ◽  
Hole Mobility ◽  
Molecular Packing ◽  
Transport Parameters ◽  
Calculation Results ◽  
Hopping Models

Based on first-principles calculations, the relationship between molecular packing and charge-transport parameters has been investigated and analysed in detail. It is found that the crystal packing forces in the flexible organic molecule 4-(1,2,2-triphenylvinyl)aniline salicylaldehyde hydrazone (A) can apparently overcome the dynamic intramolecular rotations and the intramolecular steric repulsion, effectively enhancing the molecular rigidity and decreasing the internal reorganization energy. The conducting properties ofAhave also been simulated within the framework of hopping models, and the calculation results show that the intrinsic electron mobility inAis much higher than the corresponding intrinsic hole mobility. These theoretical investigations provide guidance for the efficient and targeted control of the molecular packing and charge-transport properties of organic small-molecule semiconductors and conjugated polymeric materials.

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