scholarly journals Coexistence of band-like and thermally activated charge transport through nuclear tunneling effect in organic semiconductors

AIP Advances ◽  
2021 ◽  
Vol 11 (5) ◽  
pp. 055213
Author(s):  
Feng Xu
Keyword(s):  
Charge Transport ◽  
Organic Semiconductors ◽  
Tunneling Effect ◽  
Thermally Activated ◽  
Nuclear Tunneling

Mechanism of charge transport in organic semiconductors and carbon nanomaterials

2015 ◽  
Vol 1733 ◽  
Author(s):  
Yuqian Jiang ◽  
Jinyang Xi ◽  
Zhigang Shuai
Keyword(s):  
Charge Transport ◽  
Organic Semiconductors ◽  
Carbon Nanomaterials ◽  
Quantum Effect ◽  
Reorganization Energy ◽  
Tunneling Effect ◽  
Interaction Matrix ◽  
Electron Phonon Interaction ◽  
Wide Range ◽  
Nuclear Tunneling

ABSTRACTWe develop theoretical descriptions for charge transport in organic semiconductors and carbon nanomaterials. For the localized charges, we found the quantum nuclear tunneling effect is essential which could manifest isotope effect for mobility as well as exotic optical feature. Because the nuclear tunneling tends to favor electron transfer while heavier nuclei decrease the quantum effect, isotopic substitution should reduce carrier mobility. Moreover, the isotopic effect only occurs when the substituted nuclei contribute actively to vibrations with appreciable charge reorganization energy and coupling with carrier motion. For the band-like transport, we propose a Wannier extrapolation scheme for computing the electron-phonon interaction matrix for the Boltzmann equation. Our calculation indicates that the intrinsic electron-phonon scatterings in two-dimensional carbon materials are dominated by low-energy longitudinal-acoustic phonon scatterings over a wide range of temperatures, while by high-frequency optical phonons at high temperature. The electron mobilities of α- and γ-graphynes are predicted to be ca.104 cm2V-1s-1 at room temperature.

Theoretical study on the charge transport in single crystals of TCNQ, F2-TCNQ and F4-TCNQ

2018 ◽  
Vol 20 (5) ◽  
pp. 3784-3794 ◽  
Author(s):  
Li-Fei Ji ◽  
Jian-Xun Fan ◽  
Shou-Feng Zhang ◽  
Ai-Min Ren
Keyword(s):  
Electron Transport ◽  
Charge Transport ◽  
Transport Properties ◽  
Single Crystals ◽  
Theoretical Study ◽  
Close Packing ◽  
Tunneling Effect ◽  
The Poor ◽  
Thermal Disorder ◽  
Nuclear Tunneling

The outstanding electron transport behavior of F2-TCNQ arises from its 3D close-packing motif and the nuclear tunneling effect; meanwhile, the poor transport properties of TCNQ and F4-TCNQ stem from their poor packing and strong thermal disorder.

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

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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