Influence of Se and Zn substitution on the electronic transport on a CdTe nanotube-based molecular device: a first-principles study

2014 ◽  
Vol 25 (5) ◽  
pp. 1563-1572 ◽  
Author(s):  
R. Chandiramouli
Keyword(s):  
Electronic Transport ◽  
First Principles ◽  
Molecular Device ◽  
First Principles Study ◽  
Zn Substitution

The Quantum Length Dependence of Conductance in Molecular Device: An Ab Initio Study

2010 ◽  
Vol 663-665 ◽  
pp. 519-522
Author(s):  
Cai Juan Xia ◽  
Han Chen Liu ◽  
Ying Tang Zhang
Keyword(s):  
Electronic Transport ◽  
First Principles ◽  
Electronic Structures ◽  
Density Functional ◽  
Molecular Device ◽  
Functional Theory ◽  
Length Dependence ◽  
Molecular Conductance ◽  
Homo Lumo ◽  
Molecular Compounds

By Applying Nonequilibrium Green’s Function Formalism Combined First-Principles Density Functional Theory, we Investigate the Electronic Transport Properties of Thiophene and Furan Molecules with Different Quantum Length. the Influence of HOMO-LUMO Gaps and the Spatial Distributions of Molecular Orbitals on the Electronic Transport through the Molecular Device Are Discussed in Detail. the Results Show that the Transport Behaviors Are Determined by the Distinct Electronic Structures of the Molecular Compounds. the Length Dependence of Molecular Conductance Exhibits its Diversity for Different Molecules.

First principles study on the electronic transport properties of C60 and B80 molecular bridges

2014 ◽  
Vol 116 (7) ◽  
pp. 073703 ◽  
Author(s):  
X. H. Zheng ◽  
H. Hao ◽  
J. Lan ◽  
X. L. Wang ◽  
X. Q. Shi ◽  
...  
Keyword(s):  
Transport Properties ◽  
Electronic Transport ◽  
First Principles ◽  
Electronic Transport Properties ◽  
First Principles Study
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