Theoretical Investigations on Charge-Transfer Properties of Novel High Mobility n-Channel Organic Semiconductors – Diazapentacene Derivatives

2012 ◽  
Vol 116 (43) ◽  
pp. 22749-22758 ◽  
Author(s):  
Xin Wang ◽  
Kai-Chung Lau
Keyword(s):  
Charge Transfer ◽  
Organic Semiconductors ◽  
High Mobility ◽  
Theoretical Investigations ◽  
Transfer Properties

Theoretical investigations into the charge transfer properties of thiophene α-substituted naphthodithiophene diimides: excellent n-channel and ambipolar organic semiconductors

2017 ◽  
Vol 19 (21) ◽  
pp. 13978-13993 ◽  
Author(s):  
Li-Fei Ji ◽  
Jian-Xun Fan ◽  
Shou-Feng Zhang ◽  
Ai-Min Ren
Keyword(s):  
Charge Transfer ◽  
Charge Transport ◽  
Transport Properties ◽  
Organic Semiconductors ◽  
Electronic Structures ◽  
Quantum Chemical ◽  
Chemical Methods ◽  
Quantum Chemical Methods ◽  
Theoretical Investigations ◽  
Transfer Properties

The effects of substituents at the thiophene α-position of NDTI on the electronic structures, stability, molecular packing and the charge transport properties were investigated using quantum chemical methods.

scholarly journals How to calculate charge mobility in molecular materials from surface hopping non-adiabatic molecular dynamics – beyond the hopping/band paradigm

2019 ◽  
Vol 21 (48) ◽  
pp. 26368-26386 ◽  
Author(s):  
Antoine Carof ◽  
Samuele Giannini ◽  
Jochen Blumberger
Keyword(s):  
Molecular Dynamics ◽  
Charge Transfer ◽  
Charge Transport ◽  
Organic Semiconductors ◽  
High Mobility ◽  
Molecular Materials ◽  
Surface Hopping ◽  
Charge Mobility

We present an efficient surface hopping approach tailored to study charge transport in high mobility organic semiconductors and discuss key improvements with regard to decoherence, trivial crossings and spurious charge transfer.

Suppression of dynamic disorder by electrostatic interactions in structurally close organic semiconductors

2021 ◽  
Author(s):  
Andrey Yurievich Sosorev ◽  
Olga Parashchuk ◽  
Nikita Tukachev ◽  
Dmitry Maslennikov ◽  
Dmitry Dominsky ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Charge Transport ◽  
Organic Semiconductors ◽  
Electrostatic Interactions ◽  
High Mobility ◽  
Dynamic Disorder ◽  
Transfer Integrals

Dynamic disorder manifested in fluctuations of charge transfer integrals considerably hinders charge transport in high-mobility organic semiconductors. Accordingly, strategies for suppression of the dynamic disorder are highly desirable. In this...

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.

THEORETICAL INVESTIGATIONS OF THE CHARGE TRANSFER PROPERTIES IN OLIGOTHIOPHENE DERIVATIVES

2012 ◽  
Vol 11 (03) ◽  
pp. 631-640 ◽  
Author(s):  
AHMAD IRFAN ◽  
ABDULLAH G. AL-SEHEMI ◽  
ABDULLAH M. ASIRI
Keyword(s):  
Charge Transfer ◽  
Charge Transport ◽  
Transport Properties ◽  
Chain Length ◽  
Energy Gap ◽  
Reorganization Energy ◽  
Theoretical Investigations ◽  
Reorganization Energies ◽  
Transfer Properties

The structures of 5,5′-bis(naphth-2-yl)- 2,2′-bithiophene (NaT2), 5,5″-bis(naphth-2-yl)-2,2′:5′,2′-terthiophene (NaT3), 5,5‴-bis(naphth-2-yl)-2,2′:5′,2″:5″,2‴-tetrathiophene (NaT4), 5,5″″-bis(naphth-2-yl)-2,2′:5′,2″:5″,2‴:5‴,2″″-quinquethiophene (NaT5) and 5,5′″″-bis(naphth-2-yl)-2,2′:5′,2″:5″,2‴:5‴,2″″:5″″,2′″″-sexithiophene (NaT6) have been optimized at PBE1PBE/6-31G* level of theory. By increasing the chain length (thiophene units) energy gap decreases. The hole reorganization energy also decreases from NaT2–NaT6 . We have observed that mobility of NaT5 and NaT6 can be enhanced by minimizing the polarization and relaxation. The end-capped naphthyl groups have been rotated from 0°–60° in the case study of NaT2 , it was found that hole reorganization energy increases with the increment in angle. Furthermore the charge transport properties of 5,5′-bis(thionaphth-2-yl)-2,2′-bithiophene (TNT2), 5,5″-bis(thionaphth-2-yl)-2,2′:5′,2″-terthiophene (TNT3), and 5,5‴-bis(thionaphth-2-yl)-2,2′:5′,2″:5″,2‴-quaterthiophene (TNT4) have been investigated at the same level of theory. It has been studied that cis isomers have higher hole reorganization energies as compared to trans ones thus these isomers would diminish the mobility.

Sign in / Sign up

Export Citation Format

Share Document