First-Principles Study of Electron Transport Behavior through Porphyrin Molecular Wires

2010 ◽  
Vol 663-665 ◽  
pp. 616-619 ◽  
Author(s):  
Yan Wei Li ◽  
Jin Huan Yao ◽  
Xing Sheng Deng ◽  
Xiao Xi Huang
Keyword(s):  
Electron Transport ◽  
First Principles ◽  
Density Functional ◽  
Molecular Wires ◽  
Quantum Mechanical ◽  
Functional Theory ◽  
Transport Behavior ◽  
Electron Transport Properties ◽  
Ab Inito ◽  
Exponential Relation

The nonequilibrium Green’s function approach in combination with density-functional theory is used to perform ab inito quantum-mechanical calculations of the electron transport properties of porphyrin oligomers sandwiched between two gold electrodes. The results show that porphyrin oligomers are good candidates for long-range conduction wires. In particular, the decay of conductance of porphyrin oligomers does not follow the exponential relation. The electron transport behavior was analyzed from the molecular projected self-consistent Hamiltonian states and the electron transmission spectra of the molecular junctions.

Strain modulation on spin transport properties of PTB junction with MoC2 electrodes

2021 ◽  
Author(s):  
Yaoxing Sun ◽  
Bei Zhang ◽  
shidong zhang ◽  
Dan Zhang ◽  
Jiwei Dong ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electron Transport ◽  
Transport Properties ◽  
Density Functional ◽  
Spin Transport ◽  
Functional Theory ◽  
Spintronic Devices ◽  
Spin Polarized ◽  
Electron Transport Properties ◽  
Strain Modulation

Based on MoC2 nanoribbons and poly-(terphenylene-butadiynylene) (PTB) molecules, we designed MoC2-PTB molecular spintronic devices and investigated their spin-dependent electron transport properties by using spin-polarized density functional theory and non-equilibrium Green's...

scholarly journals Phase Stability in U-6Nb Alloy Doped with Ti from the First Principles Theory

2020 ◽  
Vol 10 (10) ◽  
pp. 3417
Author(s):  
Alexander Landa ◽  
Per Söderlind ◽  
Amanda Wu
Keyword(s):  
Phase Stability ◽  
First Principles ◽  
Density Functional ◽  
Room Temperature ◽  
Rapid Quenching ◽  
Quantum Mechanical ◽  
First Principles Calculations ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Effect Of Impurities

First-principles calculations within the density-functional-theory (DFT) approach are conducted in order to explore and explain the effect of small amounts of titanium on phase stability in the U-6Nb alloy. During rapid quenching from high to room temperature, metastable phases α′ (orthorhombic), α″ (monoclinic), and γ0 (tetragonal) can form, depending on Nb concentration. Important mechanical properties depend on the crystal structure and, therefore, an understanding of the effect of impurities on phase stability is essential. Insights on this issue are obtained from quantum-mechanical DFT calculations. The DFT framework does not rely on any material-specific assumptions and is therefore ideal for an unbiased investigation of the U-Nb system.

Optical fingerprints and electron transport properties of DNA bases adsorbed on monolayer MoS2

RSC Advances ◽  
2016 ◽  
Vol 6 (65) ◽  
pp. 60223-60230 ◽  
Author(s):  
Munish Sharma ◽  
Ashok Kumar ◽  
P. K. Ahluwalia
Keyword(s):  
Density Functional Theory ◽  
Electron Transport ◽  
Transport Properties ◽  
Density Functional ◽  
Dna Bases ◽  
Monolayer Mos2 ◽  
Functional Theory ◽  
Electron Transport Properties

Electronic, optical and transport properties of DNA nucleobase adsorbed on monolayer MoS2 has been investigated using density functional theory.

Electronic stability and electron transport properties of atomic wires anchored on the MoS2 monolayer

2014 ◽  
Vol 16 (37) ◽  
pp. 20157-20163 ◽  
Author(s):  
Ashok Kumar ◽  
Douglas Banyai ◽  
P. K. Ahluwalia ◽  
Ravindra Pandey ◽  
Shashi P. Karna
Keyword(s):  
Density Functional Theory ◽  
Electron Transport ◽  
Transport Properties ◽  
Density Functional ◽  
Functional Theory ◽  
Atomic Wires ◽  
Mos2 Monolayer ◽  
The Density Functional Theory ◽  
Electron Transport Properties ◽  
The Stability

The stability, electronic structure, and electron transport properties of metallic monoatomic wires anchored on the MoS2 monolayer are investigated within the density functional theory.

INVESTIGATION OF ELECTRON TRANSPORT OF OPEN MOLECULAR STRUCTURES BASED ON FIRST PRINCIPLES THEORY

2004 ◽  
Vol 03 (04n05) ◽  
pp. 533-540 ◽  
Author(s):  
PING BAI ◽  
SHUO-WANG YANG ◽  
ER-PING LI ◽  
PING WU
Keyword(s):  
Electron Transport ◽  
First Principles ◽  
Density Functional ◽  
Bound States ◽  
Differential Resistance ◽  
Molecular Structures ◽  
Ab Initio Method ◽  
Functional Theory ◽  
Metal Structures ◽  
Simulation Results

We study the electron transport of thiolated benzene and borazine using ab initio method Transiesta through 3D atomic metal–molecule–metal structures. The calculation is based on well-established density functional theory (DFT) and nonequilibrium Green's functions (NEGF). DFT with norm conserving nonlocal pseudopotentials is used to define the atomic core and NEGF are used to calculate the charge distribution where the contributions of scattering sates and bound states to charge density are naturally accounted. The transmission functions and I–V characteristics are presented. Simulation results show that the conductance through benzene is about four times larger than through borazine. Negative differential resistance behavior is observed with borazine while saturation feature appears with benzene.

Theoretical Investigation on the Electron Transport through Single Alkandithiol Molecules under Different Compression

2010 ◽  
Vol 663-665 ◽  
pp. 604-607
Author(s):  
Jin Huan Yao ◽  
Ning Li ◽  
Jian Rong Xiao ◽  
Yan Wei Li
Keyword(s):  
Density Functional Theory ◽  
Electron Transport ◽  
Theoretical Investigation ◽  
Electronic Structures ◽  
Density Functional ◽  
Function Technique ◽  
Transmission Spectra ◽  
Functional Theory ◽  
Transport Behavior ◽  
High Bias

The influence of molecular compression on the electron transport through single alkandithiol molecules sandwiched between two gold (111) electrodes has been studied by nonequilibrium Green’s function technique combined with density functional theory. The results showed that the molecular compression may increase the molecular current under low bias while decrease the molecular current under high bias. The mechanism of the effect of molecular compression on the electron transport behavior has been discussed in terms of electronic structures and transmission spectra.

Tuning the structures and electron transport properties of ultrathin Cu nanowires by size and bending stress using DFT and DFTB methods

RSC Advances ◽  
2015 ◽  
Vol 5 (29) ◽  
pp. 22463-22470 ◽  
Author(s):  
C. He ◽  
G. Liu ◽  
W. X. Zhang ◽  
Z. Q. Shi ◽  
S. L. Zhou
Keyword(s):  
Electron Transport ◽  
Transport Properties ◽  
Density Functional ◽  
Tight Binding ◽  
Bending Stress ◽  
Functional Theory ◽  
Flexible Displays ◽  
Cu Nanowires ◽  
Bending Stresses ◽  
Electron Transport Properties

Electron transport properties of ultrathin Cu nanowires with diameters of 0.2–1.0 nm under different bending stresses are reported, using density functional theory and density-functional-based tight-binding approaches, for application in flexible displays and solar cells.

scholarly journals Electron Transport Properties of PAl12-Based Cluster Complexes

2021 ◽  
Author(s):  
John Shen ◽  
Haiying He ◽  
Turbasu Sengupta ◽  
Dinesh Bista ◽  
Arthur C. Reber ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electron Transport ◽  
Transport Properties ◽  
Electronic Transport ◽  
Density Functional ◽  
Functional Theory ◽  
Cluster Complexes ◽  
Electronic Transport Properties ◽  
Electron Transport Properties ◽  
Non Equilibrium Green’S Function

The electronic transport properties of PAl12-based cluster complexes are investigated by density functional theory (DFT) in combination with the non-equilibrium Green’s function (NEGF) method. Joining two PAl12 clusters via a...

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