A Computational Study of Semiconducting Benzobisthiazoles: Analysis of the Substituent Effects on the Electronic Structure, Solid-State Interactions, and Charge Transport Properties Using DFT Methods

2012 ◽  
Vol 116 (43) ◽  
pp. 22663-22674 ◽  
Author(s):  
N. L. Janaki ◽  
B. Priyanka ◽  
Anup Thomas ◽  
K. Bhanuprakash
Keyword(s):  
Electronic Structure ◽  
Solid State ◽  
Charge Transport ◽  
Transport Properties ◽  
Computational Study ◽  
Substituent Effects ◽  
Dft Methods

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.

scholarly journals Photophysical and charge transport properties of pyrazolines

RSC Advances ◽  
2016 ◽  
Vol 6 (1) ◽  
pp. 786-795 ◽  
Author(s):  
Joseph Ajantha ◽  
Elumalai Varathan ◽  
Vishal Bharti ◽  
Venkatesan Subramanian ◽  
Shanmugam Easwaramoorthi ◽  
...  
Keyword(s):  
Solid State ◽  
Charge Transport ◽  
Transport Properties ◽  
High Yields

Pyrazoline, an intense green emitting molecule both in solution and solid state, with extended π-conjugation has been synthesized via simple two-step reactions in high yields.

scholarly journals Electronic Structure and Charge Transport Properties of a Series of 3,6-(Diphenyl)-s-tetrazine Derivatives: Are They Suitable Candidates for Molecular Electronics?

2014 ◽  
Vol 118 (46) ◽  
pp. 26427-26439 ◽  
Author(s):  
Mónica Moral ◽  
Gregorio García ◽  
Andrés Garzón ◽  
José M. Granadino-Roldán ◽  
Mark A. Fox ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Charge Transport ◽  
Transport Properties ◽  
Molecular Electronics

Electronic structure and charge transport properties of amorphous Ta2O5 films

2008 ◽  
Vol 354 (26) ◽  
pp. 3025-3033 ◽  
Author(s):  
V.A. Shvets ◽  
V.Sh. Aliev ◽  
D.V. Gritsenko ◽  
S.S. Shaimeev ◽  
E.V. Fedosenko ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Charge Transport ◽  
Transport Properties

Phenanthrene derivatives combined charge transport properties and strong solid-state emission

2019 ◽  
Vol 62 (7) ◽  
pp. 916-920 ◽  
Author(s):  
Jinfeng Li ◽  
Chenguang Li ◽  
Lingjie Sun ◽  
Xiaotao Zhang ◽  
Shanshan Cheng ◽  
...  
Keyword(s):  
Solid State ◽  
Charge Transport ◽  
Transport Properties
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