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.

Structures and charge transport properties of “selenosulflower” and its selenium analogue “selflower”: computer-aided design of high-performance ambipolar organic semiconductors

2015 ◽  
Vol 3 (14) ◽  
pp. 3472-3481 ◽  
Author(s):  
Jun Yin ◽  
Kadali Chaitanya ◽  
Xue-Hai Ju
Keyword(s):  
Crystal Structure ◽  
Charge Transport ◽  
Transport Properties ◽  
Organic Semiconductors ◽  
Computer Aided Design ◽  
High Performance ◽  
Computer Aided ◽  
Aided Design

The crystal structure of “selflower” C16Se8 was predicted on the basis of the C16S4Se4 crystal, and charge transport properties were investigated.

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

Theoretical design of benzo[1,2-b:3,4-b′:5,6-b′′]tristhianaphthene and its derivatives as high performance organic semiconductors

2015 ◽  
Vol 14 (07) ◽  
pp. 1550058 ◽  
Author(s):  
Jun Yin ◽  
Kadali Chaitanya ◽  
Xue-Hai Ju
Keyword(s):  
Charge Carrier ◽  
Charge Transport ◽  
Transport Properties ◽  
Organic Semiconductors ◽  
High Performance ◽  
Reorganization Energy ◽  
Molecular Structures ◽  
Geometrical Structures ◽  
Subtle Change ◽  
Cyano Groups

In order to probe the effects of substituents (F and CN) attached to benzo[1,2-b:3,4-[Formula: see text]:5,6-[Formula: see text]]tristhianaphthene (BTTP) on their charge carrier transport properties, we investigated the characteristics of molecular structures and charge transport properties of BTTP and its derivatives (BTTP1, BTTP2, BTTP3, BTTP4, and BTTP5). Six crystal structures were predicted by the Monte Carlo-simulated annealing method with the embedded electrostatic potential charges method. Even a subtle change of geometrical structures may result in a great change of the reorganization energy. With increasing numbers of substituted fluorine atoms, the reorganization energy of the BTTP derivative increases, which is disadvantageous to the electron transport. In contrast, the attachment of the electron-withdrawing cyano groups to BTTP decreases the reorganization energy and raises the electron affinity, which is beneficial to electron injection and charge carrier stabilization. The introduction of cyano groups also results in an enhancement of [Formula: see text]–[Formula: see text] interaction and leads to an increase in the transfer integrals. Among the six compounds, the novel compound BTTP4 has the largest electron mobility (1.154[Formula: see text]cm[Formula: see text]) on account of its larger transfer integral and smaller reorganization energy, indicating that BTTP4 is a promising high-performance n-type organic semiconductor and worth to synthesize. The analysis of angular-resolution anisotropic mobilities for the BTTP and BTTP4 shows that it is helpful to control the orientations of the conducting channels for a better charge transport efficiency. This work provides a rational strategy for the design of high-performance n-type organic semiconductors from molecule to crystal structure.

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...

scholarly journals Regioisomeric control of layered crystallinity in solution-processable organic semiconductors

2020 ◽  
Vol 11 (46) ◽  
pp. 12493-12505
Author(s):  
Satoru Inoue ◽  
Toshiki Higashino ◽  
Shunto Arai ◽  
Reiji Kumai ◽  
Hiroyuki Matsui ◽  
...  
Keyword(s):  
Single Crystal ◽  
Organic Semiconductors ◽  
High Performance ◽  
Crystal Packing ◽  
Positional Isomers ◽  
Solution Processable

An isomorphous bilayer-type layered herringbone crystal packing is reported for a series of four positional isomers of mono-C8-BTNTs, where the single-crystal devices with the isomers exhibit high-performance TFT characteristics.

scholarly journals High-performance, semiconducting membrane composed of ultrathin, single-crystal organic semiconductors

2019 ◽  
Vol 117 (1) ◽  
pp. 80-85 ◽  
Author(s):  
Tatsuyuki Makita ◽  
Shohei Kumagai ◽  
Akihito Kumamoto ◽  
Masato Mitani ◽  
Junto Tsurumi ◽  
...  
Keyword(s):  
Single Crystal ◽  
Organic Semiconductors ◽  
High Performance ◽  
Printed Electronics ◽  
Electronic Device ◽  
Molecular Layer ◽  
High Mobility ◽  
Building Blocks ◽  
Solution Processed ◽  
Transfer Method

Thin film transistors (TFTs) are indispensable building blocks in any electronic device and play vital roles in switching, processing, and transmitting electronic information. TFT fabrication processes inherently require the sequential deposition of metal, semiconductor, and dielectric layers and so on, which makes it difficult to achieve reliable production of highly integrated devices. The integration issues are more apparent in organic TFTs (OTFTs), particularly for solution-processed organic semiconductors due to limits on which underlayers are compatible with the printing technologies. We demonstrate a ground-breaking methodology to integrate an active, semiconducting layer of OTFTs. In this method, a solution-processed, semiconducting membrane composed of few-molecular-layer–thick single-crystal organic semiconductors is exfoliated by water as a self-standing ultrathin membrane on the water surface and then transferred directly to any given underlayer. The ultrathin, semiconducting membrane preserves its original single crystallinity, resulting in excellent electronic properties with a high mobility up to 12cm2⋅V−1⋅s−1. The ability to achieve transfer of wafer-scale single crystals with almost no deterioration of electrical properties means the present method is scalable. The demonstrations in this study show that the present transfer method can revolutionize printed electronics and constitute a key step forward in TFT fabrication processes.

π-Bridge modification of thiazole-bridged DPP polymers for high performance near-IR OSCs

2018 ◽  
Vol 20 (3) ◽  
pp. 1664-1672 ◽  
Author(s):  
Kuangshi Sun ◽  
Xiaoqin Tang ◽  
Yalin Ran ◽  
Rongxing He ◽  
Wei Shen ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Charge Transport ◽  
Transport Properties ◽  
High Performance ◽  
Intramolecular Charge Transfer ◽  
Energy Levels ◽  
Near Ir

π-Bridge modification could adjust the molecular energy levels and improve the optical, intramolecular charge transfer and charge transport properties.

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