Electronic Transport Properties of a Naphthopyran-Based Optical Molecular Switch: an ab initio Study

2011 ◽  
Vol 28 (9) ◽  
pp. 093102 ◽  
Author(s):  
Cai-Juan Xia ◽  
De-Sheng Liu ◽  
Ying-Tang Zhang
Keyword(s):  
Ab Initio ◽  
Transport Properties ◽  
Electronic Transport ◽  
Molecular Switch ◽  
Ab Initio Study ◽  
Electronic Transport Properties

Electronic Transport Properties of the Azobenzene-Based Optical Molecular Switch with Different Substituents

2011 ◽  
Vol 284-286 ◽  
pp. 816-819
Author(s):  
Cai Juan Xia ◽  
Han Chen Liu ◽  
Jing Wang
Keyword(s):  
Transport Properties ◽  
Electronic Transport ◽  
Density Functional ◽  
Molecular Switch ◽  
Functional Theory ◽  
Electronic Transport Properties ◽  
Switching Performance ◽  
Donor And Acceptor ◽  
Donor Acceptor ◽  
Theoretical Results

By applying nonequilibrium Green’s function formalism combined first-principles density functional theory, we investigate the electronic transport properties of the azobenzene -based optical molecular switch with different substituents. Theoretical results show that the donor/acceptor substituent plays an important role in the electronic transport of molecular devices. The switching performance can be improved to some extent through suitable donor and acceptor substituents.

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