scholarly journals Towards a theoretical description of molecular junctions in the Coulomb blockade regime based on density functional theory

2008 ◽  
Vol 78 (11) ◽  
Author(s):  
R. Stadler ◽  
V. Geskin ◽  
J. Cornil
Keyword(s):  
Density Functional Theory ◽  
Coulomb Blockade ◽  
Density Functional ◽  
Theoretical Description ◽  
Molecular Junctions ◽  
Functional Theory ◽  
Coulomb Blockade Regime

scholarly journals Density functional theory of the Seebeck coefficient in the Coulomb blockade regime

2016 ◽  
Vol 94 (8) ◽  
Author(s):  
Kaike Yang ◽  
Enrico Perfetto ◽  
Stefan Kurth ◽  
Gianluca Stefanucci ◽  
Roberto D'Agosta
Keyword(s):  
Density Functional Theory ◽  
Seebeck Coefficient ◽  
Coulomb Blockade ◽  
Density Functional ◽  
Functional Theory ◽  
Coulomb Blockade Regime

High tunneling magnetoresistance induced by symmetry and quantum interference in magnetic molecular junctions

2021 ◽  
Author(s):  
Lin Huang ◽  
Yu-Jia Zeng ◽  
Dan Wu ◽  
Nan-Nan Luo ◽  
Ye-Xin Feng ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Green’S Function ◽  
Green's Function ◽  
Quantum Interference ◽  
Density Functional ◽  
Molecular Junctions ◽  
Tunneling Magnetoresistance ◽  
Functional Theory ◽  
Nonequilibrium Green's Function ◽  
Molecular Scale

Achieving high tunneling magnetoresistance (TMR) in molecular-scale junctions is attractive for their applications in spintronics. By using density-functional theory (DFT) in combination with the nonequilibrium Green's function (NEGF) method, we...

scholarly journals Ab initio моделирование энергии растворения и энергии связи водорода с 3sp-, 3d- и 4d-примесями в ОЦК-железе

2021 ◽  
Vol 63 (7) ◽  
pp. 830
Author(s):  
М.С. Ракитин ◽  
А.А. Мирзоев
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Theoretical Description ◽  
Atomic Level ◽  
Functional Theory ◽  
Bcc Iron ◽  
Fundamental Understanding ◽  
Substitutional Impurities ◽  
Hydrogen Dissolution

A fundamental understanding of the localization of H atoms in steel is an important step towards a theoretical description of the mechanisms of hydrogen embrittlement at the atomic level. Ab initio calculations within the framework of density functional theory (DFT) is used to investigate the effect of various substitutional impurities Mg, Al, Si, Sc, Ti, V, Cr, Mn, Co, Ni, Cu, Zn, Y, Zr, Nb, Mo , Pd and Cd on the energy of hydrogen dissolution in the lattice of bcc iron. The electronic and elastic contributions of various impurities to the dissolution energy are distinguished, and their influence on the binding energy of hydrogen and impurities is analyzed. The existence of a linear dependence of the energy of hydrogen dissolution on the magnitude of the change in the electron density of the intra-tetrahedral pore after the introduction of a hydrogen atom into it is shown. The results obtained made it possible to formulate the key mechanisms for controlling the localization of hydrogen in bcc iron by substitution impurities.

EFFECT OF ASYMMETRIC LATERAL LINKING GROUPS ON THE ELECTRONIC TRANSPORT IN MOLECULAR DEVICE

2021 ◽  
Author(s):  
YAMIN WU ◽  
BIN LIAO ◽  
GUOLIANG WANG ◽  
BAOAN Bian
Keyword(s):  
Density Functional Theory ◽  
Molecular Orbital ◽  
Electronic Transport ◽  
Density Functional ◽  
Molecular Junctions ◽  
Frontier Molecular Orbital ◽  
Asymmetric Distribution ◽  
Molecular Device ◽  
Functional Theory ◽  
Lateral Linking

The effect of asymmetric lateral linking groups on the electronic transport is investigated in the biphenyl molecule-based device with gold electrodes with the framework of density functional theory and nonequilibrium Green’s function. The asymmetric lateral linking groups reduce the currents of molecular junctions, and result in the reverse rectifying behavior. The devices with asymmetric lateral linking groups –SH and –SCH3 have maximum rectifying ratios, while the asymmetric lateral linking group –SH and –NH2 cause minimum rectifying ratios. The calculated results suggest that the asymmetric lateral linking group induces the reduced coupling between molecule and right electrode, asymmetric distribution of frontier molecular orbital and asymmetric evolution of the molecular orbital eigenenergies, accounting for the rectifying behavior.

scholarly journals Enhanced coupling through π-stacking in imidazole-based molecular junctions

2019 ◽  
Vol 10 (43) ◽  
pp. 9998-10002 ◽  
Author(s):  
Tianren Fu ◽  
Shanelle Smith ◽  
María Camarasa-Gómez ◽  
Xiaofang Yu ◽  
Jiayi Xue ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Single Molecule ◽  
Scanning Tunneling Microscope ◽  
Density Functional ◽  
Molecular Junctions ◽  
Scanning Tunneling ◽  
Break Junction ◽  
Functional Theory ◽  
Tunneling Microscope ◽  
Single Molecule Junctions

We demonstrate that imidazole based π–π stacked dimers form strong and efficient conductance pathways in single-molecule junctions using the scanning-tunneling microscope-break junction (STM-BJ) technique and density functional theory-based calculations.

The image charge effect and vibron-assisted processes in Coulomb blockade transport: a first principles approach

Nanoscale ◽  
2015 ◽  
Vol 7 (45) ◽  
pp. 19231-19240 ◽  
Author(s):  
A. M. Souza ◽  
I. Rungger ◽  
U. Schwingenschlögl ◽  
S. Sanvito
Keyword(s):  
Quantum Transport ◽  
First Principles ◽  
Coulomb Blockade ◽  
Density Functional ◽  
Image Charge ◽  
Functional Theory ◽  
Master Equation Approach ◽  
Image Charge Effect ◽  
Coulomb Blockade Regime ◽  
Non Equilibrium Green’S Function

We present a combination of density functional theory and of both non-equilibrium Green's function formalism and a Master equation approach to accurately describe quantum transport in molecular junctions in the Coulomb blockade regime.

Electron transport in doped fullerene molecular junctions

2017 ◽  
Vol 06 (02) ◽  
pp. 1750019
Author(s):  
Milanpreet Kaur ◽  
Ravinder Singh Sawhney ◽  
Derick Engles
Keyword(s):  
Density Functional Theory ◽  
Charge Transfer ◽  
Electron Transport ◽  
Density Functional ◽  
Molecular Junctions ◽  
Gold Electrodes ◽  
Zener Diode ◽  
Functional Theory ◽  
Nonequilibrium Conditions ◽  
Junction Diode

The effect of doping on the electron transport of molecular junctions is analyzed in this paper. The doped fullerene molecules are stringed to two semi-infinite gold electrodes and analyzed at equilibrium and nonequilibrium conditions of these device configurations. The contemplation is done using nonequilibrium Green’s function (NEGF)-density functional theory (DFT) to evaluate its density of states (DOS), transmission coefficient, molecular orbitals, electron density, charge transfer, current, and conductance. We conclude from the elucidated results that Au–C[Formula: see text]Li4–Au and Au–C[Formula: see text]Ne4–Au devices behave as an ordinary p–n junction diode and a Zener diode, respectively. Moreover, these doped fullerene molecules do not lose their metallic nature when sandwiched between the pair of gold electrodes.

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