Simultaneous enhancement of charge transport and exciton diffusion in single-crystal-like organic semiconductors

2012 ◽  
Vol 100 (10) ◽  
pp. 103305 ◽  
Author(s):  
Jianbing Yang ◽  
Feng Zhu ◽  
Bo Yu ◽  
Haibo Wang ◽  
Donghang Yan
Keyword(s):  
Single Crystal ◽  
Charge Transport ◽  
Organic Semiconductors ◽  
Exciton Diffusion

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.

Rubrene-Based Single-Crystal Organic Semiconductors: Synthesis, Electronic Structure, and Charge-Transport Properties

2013 ◽  
Vol 25 (11) ◽  
pp. 2254-2263 ◽  
Author(s):  
Kathryn A. McGarry ◽  
Wei Xie ◽  
Christopher Sutton ◽  
Chad Risko ◽  
Yanfei Wu ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Single Crystal ◽  
Charge Transport ◽  
Transport Properties ◽  
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>

Rational design and crystal structure prediction of ring-fused double-PDI compounds as n-channel organic semiconductors: a DFT study

2021 ◽  
Author(s):  
Suryakanti Debata ◽  
Smruti R. Sahoo ◽  
Rudranarayan Khatua ◽  
Sridhar Sahu
Keyword(s):  
Crystal Structure ◽  
Charge Transport ◽  
Organic Semiconductors ◽  
Structure Prediction ◽  
Rational Design ◽  
Molecular Design ◽  
Design Strategy ◽  
Dft Study ◽  
Crystal Structure Prediction ◽  
Model Compounds

In this study, we present an effective molecular design strategy to develop the n-type charge transport characteristics in organic semiconductors, using ring-fused double perylene diimides (DPDIs) as the model compounds.

Charge transport in doped organic semiconductors

2003 ◽  
Vol 68 (8) ◽  
Author(s):  
Yulong Shen ◽  
Kenneth Diest ◽  
Man Hoi Wong ◽  
Bing R. Hsieh ◽  
David H. Dunlap ◽  
...  
Keyword(s):  
Charge Transport ◽  
Organic Semiconductors

Polymorphism and the influence of crystal structure on the luminescence of the opto-electronic material 4,4′-bis(9-carbazolyl)biphenyl

CrystEngComm ◽  
2014 ◽  
Vol 16 (33) ◽  
pp. 7621-7625 ◽  
Author(s):  
Cody J. Gleason ◽  
Jordan M. Cox ◽  
Ian M. Walton ◽  
Jason B. Benedict
Keyword(s):  
Crystal Structure ◽  
Electronic Structure ◽  
Electronic Material ◽  
Single Crystal ◽  
Charge Transport ◽  
Luminescent Properties ◽  
Electronic Structure Calculations ◽  
Electronic Charge ◽  
Single Crystal Structures ◽  
Structure Calculations

Single crystal structures, luminescent properties and electronic structure calculations of three polymorphs of the opto-electronic charge transport material 4,4′-bis(9-carbazolyl)biphenyl.

Charge-Transport in Crystalline Organic Semiconductors with Liquid Crystalline Order.

ChemInform ◽  
2005 ◽  
Vol 36 (44) ◽  
Author(s):  
Panos Vlachos ◽  
Bassam Mansoor ◽  
Matthew P. Aldred ◽  
Mary O'Neill ◽  
Stephen M. Kelly
Keyword(s):  
Charge Transport ◽  
Organic Semiconductors ◽  
Liquid Crystalline ◽  
Crystalline Order
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