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

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

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

Hydrostatic pressure effect on charge transport properties of phenacene organic semiconductors

2016 ◽  
Vol 18 (20) ◽  
pp. 13888-13896 ◽  
Author(s):  
Thao P. Nguyen ◽  
Ji Hoon Shim
Keyword(s):  
Charge Transfer ◽  
Hydrostatic Pressure ◽  
Charge Transport ◽  
Transport Properties ◽  
Organic Semiconductors ◽  
Electron Mobility ◽  
Pressure Effect ◽  
Applied Pressure ◽  
Dft Study ◽  
Classical Charge

A detailed DFT study on the effect of applied pressure on the hole and electron mobility of phenacene organic semiconductors using Marcus classical charge transfer theory.

scholarly journals 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)

2017 ◽  
Vol 19 (37) ◽  
pp. 25478-25486 ◽  
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.

Theoretical investigation of photophysical properties for a series of iridium(iii) complexes with different substituted 2,5-diphenyl-1,3,4-oxadiazole

2016 ◽  
Vol 40 (2) ◽  
pp. 1111-1117 ◽  
Author(s):  
Xiaohong Shang ◽  
Yanan Li ◽  
Qing Zhan ◽  
Gang Zhang
Keyword(s):  
Charge Transport ◽  
Electronic Properties ◽  
Theoretical Investigation ◽  
Quantum Chemical ◽  
Photophysical Properties ◽  
Transport Parameter ◽  
Iridium Complexes ◽  
Ancillary Ligand ◽  
Quantum Chemical Investigation ◽  
Structural And Electronic Properties

A quantum chemical investigation from structural and electronic properties and some charge-transport parameter viewpoints was performed on several homoleptic iridium complexes [(C∧N)2Ir(pic)] with the 2,5-diaryl-1,3,4-oxadia-zoles moiety in C∧N ligands, where pic represents the picolinate ancillary ligand.

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...

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.

Photophysical Properties of N-Methyl and N-Acetyl Substituted Alloxazine: A Theoretical Investigation

2021 ◽  
Author(s):  
Huimin Guo ◽  
Xiaolin Ma ◽  
Zhiwen Lei ◽  
Yang Qiu ◽  
Bernhard Dick ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Theoretical Investigation ◽  
Density Functional ◽  
Photophysical Properties ◽  
Time Dependent ◽  
Functional Theory ◽  
Td Dft ◽  
Dependent Density

The electronic structure and photophysical properties of a series of N-Methyl and N-Acetyl substituted alloxazine (AZs) were investigated with extensive density functional theory (DFT) and time-dependent density functional theory (TD-DFT)...

Sign in / Sign up

Export Citation Format

Share Document