First-Principles Simulations of Electronic Transport in Dangling-Bond Wires

2012 ◽  
pp. 137-147
Author(s):  
M. Kepenekian ◽  
R. Robles ◽  
N. Lorente
Keyword(s):  
Electronic Transport ◽  
First Principles ◽  
Dangling Bond ◽  
Bond Wires

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.

Simultaneous Relaxation of Network and Defects in Silicon-Implanted a-Si:H

1995 ◽  
Vol 377 ◽  
Author(s):  
J. Nakata ◽  
S. Sherman ◽  
S. Wagner ◽  
P. A. Stolk ◽  
J. M. Poate
Keyword(s):  
Electronic Transport ◽  
Annealing Temperature ◽  
Urbach Energy ◽  
Defect Density ◽  
Dark Conductivity ◽  
Equilibrium Theory ◽  
Hopping Conduction ◽  
Dangling Bond ◽  
Bond Density ◽  
Additional Illumination

ABSTRACTWe report extensive optical and electronic transport data on silicon-implanted a-Si:H, annealed in steps in the dark or with additional illumination. All measured properties relax gradually with increasing annealing temperature. The dark conductivity of the as-implanted film is dominated by hopping conduction via midgap defects. This channel is pinched off during the initial stages of annealing. The midgap defect density and the Urbach energy follow an annealing path that agrees qualitatively with the trajectory postulated by the equilibrium theory of the dangling-bond density. Therefore, the silicon network and the defect density equilibrate continuously during network relaxation.

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

First-principles study of electronic transport properties of graphene nanoribbons with pentagon-heptagon (5-7) line defects

2015 ◽  
Vol 1727 ◽  
Author(s):  
Yasutaka Nishida ◽  
Takashi Yoshida ◽  
Fumihiko Aiga ◽  
Yuichi Yamazaki ◽  
Hisao Miyazaki ◽  
...  
Keyword(s):  
Transport Properties ◽  
Electronic Transport ◽  
First Principles ◽  
Density Functional ◽  
Graphene Nanoribbons ◽  
Edge State ◽  
Line Defect ◽  
Electronic Transport Properties ◽  
Current Voltage ◽  
Line Defects

ABSTRACTIn this study, we investigated the influence of line defects consisting of pentagon-heptagon (5-7) pairs on the electronic transport properties of zigzag-edged and armchair-edged graphene nanoribbons (GNRs). Using the first-principles density functional theory, we study their electronic properties. To investigate their current-voltage (I-V) characteristics at low bias voltage (∼ 1 meV), we use the nonequilibrium Green’s function method. As a result, we found that the conductance of the GNRs having a connected line defect between source and drain shows better performance than that of the ideal zigzag-edged GNRs (ZGNRs). A detailed investigation of the transmission spectra and the wave function around the Fermi level reveals that the line defects arranged along the transport direction work similar to an edge state of the ZGNRs and can be an additional conduction channel. Our results suggest that such a line defect can be effective for low-resistance GNR interconnects.

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