Intermolecular Charge Transfer between Heterocyclic Oligomers. Effects of Heteroatom and Molecular Packing on Hopping Transport in Organic Semiconductors

2005 ◽  
Vol 127 (48) ◽  
pp. 16866-16881 ◽  
Author(s):  
Geoffrey R. Hutchison ◽  
Mark A. Ratner ◽  
Tobin J. Marks
Keyword(s):  
Charge Transfer ◽  
Organic Semiconductors ◽  
Molecular Packing ◽  
Hopping Transport ◽  
Intermolecular Charge Transfer

scholarly journals Impact of n-Doping Mechanisms on the Molecular Packing and Electron Mobilities of Molecular Semiconductors for Organic Thermoelectrics

2022 ◽  
Author(s):  
Yan Zeng ◽  
Guangchao Han ◽  
Yuanping Yi
Keyword(s):  
Charge Transfer ◽  
Carrier Concentration ◽  
Organic Semiconductors ◽  
Electron Mobility ◽  
Molecular Packing ◽  
High Electron ◽  
Mobility Of Charge Carriers ◽  
N Doping ◽  
Molecular Semiconductor ◽  
The Impact

Electrical conductivity is one of the key parameters for organic thermoelectrics and depends on both the concentration and mobility of charge carriers. To increase the carrier concentration, molecular dopants have to be added into organic semiconductor materials, whereas the introduction of dopants can influence the molecular packing structures and hence carrier mobility of the organic semiconductors. Herein, we have theoretically investigated the impact of different n-doping mechanisms on molecular packing and electron transport properties by taking N-DMBI-H and Q-DCM-DPPTT respectively as representative n-dopant and molecular semiconductor. The results show that when the doping reactions and charge transfer spontaneously occur in the solution at room temperature, the oppositely charged dopant and semiconductor molecules will be tightly bound to disrupt the semiconductor to form long-range molecular packing, leading to a substantial decrease of electron mobility in the doped film. In contrast, when the doping reactions and charge transfer are activated by heating the doped film, the molecular packing of the semiconductor is slight affected and hence the electron mobility remains quite high. This work indicates that thermally-activated n-doping is an effective way to achieve both high carrier concentration and high electron mobility in n-type organic thermoelectric materials.

Description of Intermolecular Charge Transfer With Subsystem Density-Functional Theory

2019 ◽  
Author(s):  
Anika Schulz ◽  
Christoph R. Jacob
Keyword(s):  
Density Functional Theory ◽  
Charge Transfer ◽  
Organic Semiconductors ◽  
Density Functional ◽  
Test Case ◽  
Correct Description ◽  
Functional Theory ◽  
Fractional Charge ◽  
Intermolecular Charge Transfer ◽  
Model Complex

Efficient quantum-chemical methods that are able to describe intermolecular charge are crucial for modeling organic semiconductors. However, the correct description of intermolecular charge transfer with density-functional theory (DFT) is hampered by the fractional charge error of approximate exchange-correlation (xc) functionals. Here, we investigate the charge transfer induced by an external electric field in a tetrathiafulvalene--tetracyanoquinodimethane (TTF--TCNQ) complex as a test case. For this seemingly simple model system, a supermolecular DFT treatment fails with most conventional xc functionals. Here, we present an extension of subsystem DFT to subsystems with a fractional number of electrons. We show that within such a framework it becomes possible to overcome the fractional charge error by enforcing the correct dependence of each subsystem's total energy on the subsystem's fractional charge. Such a subsystem DFT approach allows for a correct description of the intermolecular charge transfer in the TTF--TCNQ model complex. The approach presented here can be generalized to larger molecular aggregates and will thus allow for modeling organic semiconductor materials accurately and efficiently. <br>

Isomeric organic semiconductors containing fused-thiophene cores: molecular packing and charge transport

2018 ◽  
Vol 20 (19) ◽  
pp. 13171-13177 ◽  
Author(s):  
Dongfeng Dang ◽  
Pei Zhou ◽  
Yong Wu ◽  
Yanzi Xu ◽  
Ying Zhi ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Charge Transport ◽  
Organic Semiconductors ◽  
Liquid Crystalline ◽  
Molecular Packing ◽  
Transfer Properties

Isomeric TF1 and TF2 with fused-thiophene cores were developed to investigate their molecular packing properties, liquid crystalline properties and also charge transfer properties.

Description of Intermolecular Charge Transfer With Subsystem Density-Functional Theory

2019 ◽  
Author(s):  
Anika Schulz ◽  
Christoph R. Jacob
Keyword(s):  
Density Functional Theory ◽  
Charge Transfer ◽  
Organic Semiconductors ◽  
Density Functional ◽  
Test Case ◽  
Correct Description ◽  
Functional Theory ◽  
Fractional Charge ◽  
Intermolecular Charge Transfer ◽  
Model Complex

Efficient quantum-chemical methods that are able to describe intermolecular charge are crucial for modeling organic semiconductors. However, the correct description of intermolecular charge transfer with density-functional theory (DFT) is hampered by the fractional charge error of approximate exchange-correlation (xc) functionals. Here, we investigate the charge transfer induced by an external electric field in a tetrathiafulvalene--tetracyanoquinodimethane (TTF--TCNQ) complex as a test case. For this seemingly simple model system, a supermolecular DFT treatment fails with most conventional xc functionals. Here, we present an extension of subsystem DFT to subsystems with a fractional number of electrons. We show that within such a framework it becomes possible to overcome the fractional charge error by enforcing the correct dependence of each subsystem's total energy on the subsystem's fractional charge. Such a subsystem DFT approach allows for a correct description of the intermolecular charge transfer in the TTF--TCNQ model complex. The approach presented here can be generalized to larger molecular aggregates and will thus allow for modeling organic semiconductor materials accurately and efficiently. <br>

Superposition-state N2+ produced in the intermolecular charge transfer from low-energy Ar+ to N2

2021 ◽  
Vol 154 (23) ◽  
pp. 234303
Author(s):  
Jie Hu ◽  
Jing-Chen Xie ◽  
Chun-Xiao Wu ◽  
Shan Xi Tian
Keyword(s):  
Charge Transfer ◽  
Low Energy ◽  
Superposition State ◽  
Intermolecular Charge Transfer

Growth direction dependent separate-channel charge transport in organic weak charge-transfer co-crystal of anthracene-DTTCNQ

2022 ◽  
Author(s):  
Hui Jiang ◽  
Jun Ye ◽  
Peng Hu ◽  
Shengli Zhu ◽  
Yanqin Liang ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Charge Transport ◽  
Electronic Properties ◽  
Single Crystals ◽  
Organic Semiconductors ◽  
Crystal Engineering ◽  
Molecular Crystal ◽  
Growth Direction ◽  
Weak Charge ◽  
Separate Channel

Co-crystallization is an efficient way of molecular crystal engineering to tune the electronic properties of organic semiconductors. In this work, we synthesized anthracene-4,8-bis(dicyanomethylene)4,8-dihydrobenzo[1,2-b:4,5-b’]-dithiophene (DTTCNQ) single crystals as a template to...

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