Wave Packet Dynamical Calculations for Charge Transport of Organic Semiconductors: Role of Molecular Vibrations and Trap Potentials

This tutorial review highlights the role of nanoconfinement in selecting for orientations and polymorphs of organic semiconductor crystals that are optimized for optoelectronic processes, including charge transport and light emission.

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Nuclear quantum tunnelling and carrier delocalization effects to bridge the gap between hopping and bandlike behaviors in organic semiconductors

Nanoscale Horizons ◽

10.1039/c5nh00054h ◽

2016 ◽

Vol 1 (1) ◽

pp. 53-59 ◽

Cited By ~ 36

Author(s):

Yuqian Jiang ◽

Xinxin Zhong ◽

Wen Shi ◽

Qian Peng ◽

Hua Geng ◽

...

Keyword(s):

Charge Transport ◽

Organic Semiconductors ◽

Significant Role ◽

Transport Process ◽

Quantum Tunnelling ◽

Delocalization Effects

Our research investigated the significant role of nuclear tunnelling and carrier delocalization effects in the charge transport process of organic semiconductors.

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Role of intermolecular charge delocalization and its dimensionality in efficient band-like electron transport in crystalline 2,5-difluoro-7,7,8,8-tetracyanoquinodimethane (F2-TCNQ)

Physical Chemistry Chemical Physics ◽

10.1039/c7cp04357k ◽

2017 ◽

Vol 19 (37) ◽

pp. 25478-25486 ◽

Cited By ~ 18

Author(s):

Andrey Yu. Sosorev

Keyword(s):

Electron Transport ◽

Charge Transport ◽

Organic Semiconductors ◽

Theoretical Investigation ◽

Small Molecule ◽

Charge Delocalization

Theoretical investigation unravels the importance of multidimensional intermolecular charge delocalization for efficient band-like charge transport in small-molecule organic semiconductors.

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Charge transport calculations by a wave-packet dynamical approach using maximally localized Wannier functions based on density functional theory: Application to high-mobility organic semiconductors

Physical Review B ◽

10.1103/physrevb.95.035433 ◽

2017 ◽

Vol 95 (3) ◽

Cited By ~ 11

Author(s):

Hiroyuki Ishii ◽

Nobuhiko Kobayashi ◽

Kenji Hirose

Keyword(s):

Density Functional Theory ◽

Wave Packet ◽

Charge Transport ◽

Organic Semiconductors ◽

Density Functional ◽

High Mobility ◽

Functional Theory ◽

Wannier Functions ◽

Dynamical Approach ◽

Theory Application

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Role of transport band edge variation on delocalized charge transport in high-mobility crystalline organic semiconductors

Physical Review B ◽

10.1103/physrevb.96.125202 ◽

2017 ◽

Vol 96 (12) ◽

Cited By ~ 5

Author(s):

Andrey Kadashchuk ◽

Fei Tong ◽

Robby Janneck ◽

Ivan I. Fishchuk ◽

Alexander Mityashin ◽

...

Keyword(s):

Charge Transport ◽

Organic Semiconductors ◽

High Mobility ◽

Band Edge

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The role of acoustic phonon scattering in charge transport in organic semiconductors: a first-principles deformation-potential study

Science in China Series B Chemistry ◽

10.1007/s11426-009-0244-3 ◽

2009 ◽

Vol 52 (10) ◽

pp. 1646-1652 ◽

Cited By ~ 47

Author(s):

Ling Tang ◽

MengQiu Long ◽

Dong Wang ◽

ZhiGang Shuai

Keyword(s):

Charge Transport ◽

Organic Semiconductors ◽

First Principles ◽

Acoustic Phonon ◽

Phonon Scattering ◽

Deformation Potential ◽

Potential Study

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Role of the reorganization energy for charge transport in disordered organic semiconductors

Physical Review B ◽

10.1103/physrevb.103.165202 ◽

2021 ◽

Vol 103 (16) ◽

Author(s):

R. Saxena ◽

V. R. Nikitenko ◽

I. I. Fishchuk ◽

Ya. V. Burdakov ◽

Yu. V. Metel ◽

...

Keyword(s):

Charge Transport ◽

Organic Semiconductors ◽

Reorganization Energy

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The Role of Charge Transport in the Reception of Electromagnetic Radiation

Critical Reviews in Biomedical Engineering ◽

10.1615/critrevbiomedeng.v28.i56.100 ◽

2000 ◽

Vol 28 (5-6) ◽

pp. 77-82

Author(s):

G. I. Ovchinnikova

Keyword(s):

Electromagnetic Radiation ◽

Charge Transport

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Design and Synthesis of Two-Dimensional Covalent Organic Frameworks with Four-Arm Cores: Prediction of Remarkable Ambipolar Charge-Transport Properties

10.26434/chemrxiv.7766786.v2 ◽

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

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 via 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 cm2V-1s-1. 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.

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