Carbon, Nitrogen, and Chalcogen Substitution Effects on 2,1,3-Benzothiadiazole Derivative: Theoretical Investigations of Electronic, Optical, and Charge Transport Properties

2012 ◽  
Vol 25 (1) ◽  
pp. 25-30
Author(s):  
Bo Hu ◽  
Chan Yao ◽  
Qing-wei Wang ◽  
Hao Zhang ◽  
Jian-kang Yu
Keyword(s):  
Charge Transport ◽  
Transport Properties ◽  
Substitution Effects ◽  
Theoretical Investigations

Theoretical investigations of the substituent effect on the electronic and charge transport properties of butterfly molecules

2019 ◽  
Vol 43 (31) ◽  
pp. 12440-12452
Author(s):  
Lijuan Wang ◽  
Jianhong Dai ◽  
Yan Song
Keyword(s):  
Charge Carrier ◽  
Charge Transport ◽  
Transport Properties ◽  
Substituent Effect ◽  
Carrier Mobility ◽  
Crystal Packing ◽  
Charge Carrier Mobility ◽  
Theoretical Investigations

Introducing different substituents into the pyrene core leads to different crystal packing motifs, and the charge carrier mobility can be effectively modulated by the introduction of electron-donating and electron-withdrawing groups.

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.

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 Ligand substitution effects on the charge transport properties of the spin crossover complex [Fe(Htrz)1+y−x (trz)2−y (NH2trz) x ](BF4)y·nH2O

2020 ◽  
Vol 32 (26) ◽  
pp. 264002
Author(s):  
Ion Soroceanu ◽  
Simona-Lacramioara Lupu ◽  
Ionela Rusu ◽  
Mario Piedrahita-Bello ◽  
Lionel Salmon ◽  
...  
Keyword(s):  
Charge Transport ◽  
Transport Properties ◽  
Spin Crossover ◽  
Ligand Substitution ◽  
Substitution Effects

Theoretical Investigations on the Charge Transport Properties of the Anthracene Derivatives with Aryl Substituents at the 2,6-positio—thermal stable "herringbone" stacking motif

2021 ◽  
Author(s):  
Xiaoqi Sun ◽  
Guiya Qin ◽  
Pan-Pan Lin ◽  
Jin Wang ◽  
Jianxun Fan ◽  
...  
Keyword(s):  
Charge Transport ◽  
Transport Properties ◽  
Organic Semiconductor ◽  
High Performance ◽  
Semiconductor Materials ◽  
Organic Semiconductor Materials ◽  
Theoretical Investigations ◽  
Anthracene Derivatives ◽  
Thermal Stable

At present, the high-performance organic semiconductor materials based on the small aromatic anthracene-core and its derivatives develop comparatively slow, which largely due to the lack of a profound understanding with...

Sign in / Sign up

Export Citation Format

Share Document