Theoretical investigation on charge transport parameters of two novel heterotetracenes as ambipolar organic semiconductors

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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Effect of Molecular Substitution and Isomerization on Charge-Transport Parameters in Molecular Organic Semiconductors

The Journal of Physical Chemistry Letters ◽

10.1021/acs.jpclett.1c00343 ◽

2021 ◽

pp. 2660-2667

Author(s):

Hang Yin ◽

Junsheng Chen ◽

Daoyuan Zheng

Keyword(s):

Charge Transport ◽

Organic Semiconductors ◽

Transport Parameters

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The external electric field effect on the charge transport performance of organic semiconductors: a theoretical investigation

Journal of Materials Chemistry A ◽

10.1039/d1ta05762f ◽

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...

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Simultaneous studies of pressure effect on charge transport and photophysical properties in organic semiconductors: A theoretical investigation

Chinese Chemical Letters ◽

10.1016/j.cclet.2020.08.028 ◽

2020 ◽

Author(s):

Xueying Lu ◽

Yajing Sun ◽

Zhicheng Zhang ◽

Zhigang Shuai ◽

Wenping Hu

Keyword(s):

Charge Transport ◽

Organic Semiconductors ◽

Theoretical Investigation ◽

Pressure Effect ◽

Photophysical Properties

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Spatial and orientational dependence of electron transfer parameters in aggregates of iridium-containing host materials for OLEDs: coupling constrained density functional theory with molecular dynamics

Physical Chemistry Chemical Physics ◽

10.1039/c8cp04618b ◽

2018 ◽

Vol 20 (45) ◽

pp. 28393-28399 ◽

Cited By ~ 3

Author(s):

Matteo Baldoni ◽

Andrea Lorenzoni ◽

Alessandro Pecchia ◽

Francesco Mercuri

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Electron Transfer ◽

Charge Transport ◽

Organic Semiconductors ◽

Density Functional ◽

Transport Parameters ◽

Functional Theory ◽

Host Materials ◽

Transfer Parameters

The integration between molecular dynamics and constrained density functional theory allows to evaluate charge transport parameters in bulk organic semiconductors.

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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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