Correlation of Molecular Structure and Charge Transport Properties: A Case Study in Naphthalenediimide-Based Copolymer Semiconductors

2018 ◽  
Vol 4 (8) ◽  
pp. 1800203 ◽  
Author(s):  
Yuanyuan Hu ◽  
Zhaojun Li ◽  
Lang Jiang ◽  
Zhuojun Chen ◽  
Lei Liao ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Charge Transport ◽  
Transport Properties

High performance single-crystalline organic field-effect transistors based on molecular-modified dibenzo[a,e]pentalenes derivatives

2020 ◽  
Vol 44 (40) ◽  
pp. 17552-17557
Author(s):  
Fan Yin ◽  
Long Wang ◽  
Xiankai Yang ◽  
Meihui Liu ◽  
Hua Geng ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Charge Transport ◽  
Transport Properties ◽  
Field Effect ◽  
High Performance ◽  
Field Effect Transistors ◽  
Organic Field Effect Transistors ◽  
Single Crystalline

Modulating the charge transport properties realized by a controllable molecular structure resulted in different packing arrangements.

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.

Annealing-Induced Morphological Changes in Nanocrystalline Quantum Dots and Their Impact on Charge Transport Properties

2011 ◽  
Vol 41 (3) ◽  
pp. 524-529 ◽  
Author(s):  
Sushmita Biswas ◽  
David J. Gosztola ◽  
Gary P. Wiederrecht ◽  
Michael A. Stroscio ◽  
Mitra Dutta
Keyword(s):  
Quantum Dots ◽  
Charge Transport ◽  
Transport Properties ◽  
Morphological Changes

Correlating Charge Transport Properties of Conjugated Polymers in Solution Aggregates and Thin‐Film Aggregates

2021 ◽  
Author(s):  
Jian Pei ◽  
Zi-Yuan Wang ◽  
Lucia Di Virgilio ◽  
Ze-Fan Yao ◽  
Zi-Di Yu ◽  
...  
Keyword(s):  
Thin Film ◽  
Conjugated Polymers ◽  
Charge Transport ◽  
Transport Properties

Charge transport properties of open-shell graphene fragments: a computational study of the phenalenyl tilings

2021 ◽  
Author(s):  
Wei-Chih Chen ◽  
Ito Chao
Keyword(s):  
Charge Transport ◽  
Transport Properties ◽  
Computational Study ◽  
Design Strategy ◽  
Open Shell

The skeleton of the phenalenyl radical was extended to explore charge-transporting materials. MO-based design strategy successfully leads to graphene-like radicals superior to the phenalenyl radical with different sizes and shapes.

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