Spin Transport Properties of One-Dimensional Benzene Ligand Organobimetallic Sandwich Molecular Wires

Lu, Ke-Yu; Gao, Weicheng; Xu, Mingliang; Sun, Yi; Li, Jie; Yao, Xiaojing; Liu, Yongjun; Zhang, Xiuyun

doi:10.1021/acsomega.0c00206

Cited by 9 publications

(7 citation statements)

References 64 publications

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“…Sandwich-molecular wires (chains of metal atoms and cyclic molecules in alternating sequence) are a class of such 1D organometallic systems. One example is transition-metal–benzene complexes, some of which have been theoretically predicted to be ferromagnetic half metals; − i.e. , they can act as spin filters.…”

Section: Introductionmentioning

confidence: 99%

Uniaxially Aligned 1D Sandwich-Molecular Wires: Electronic Structure and Magnetism

et al. 2022

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Sandwich-molecular wires consisting of europium and cyclooctatetraene (Cot) were grown in situ on the moiré of graphene with Ir(110). The moiré templates a uniaxial alignment of monolayer EuCot nanowire carpets and multilayer films with the EuCot wire axis along the [001] direction of the Ir substrate. Using angle-resolved photoemission spectroscopy, we investigate the band structure of the wire carpet films. While π-derived bands were not observed experimentally, we find a flat band 1.85 eV below the Fermi energy. Using density-functional theory and X-ray photoelectron spectroscopy and replacing europium through barium in the sandwich-molecular wires, it is concluded that the flat band is derived from Eu 4f states weakly mixed with Eu 5d states and slightly overlapping with Cot π states. X-ray magnetic circular dichroism is employed to characterize the magnetic properties of the EuCot wire carpet films at low temperatures. Clear evidence for an easy-axis magnetization along the wires is found.

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Section: Introductionmentioning

confidence: 99%

Uniaxially Aligned 1D Sandwich-Molecular Wires: Electronic Structure and Magnetism

et al. 2022

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“…Integrating the spin-resolved transmission coefficient over the corresponding bias window gives the spin-polarized current for the specific bias. The SFE at the Fermi level E F is defined as the excess transmission of spin orientation over the other as a percentage of total transmission. , The SFE at zero bias (SFE) can be obtained by the equation , SFE = true| T α ( E F ) − T β ( E F ) true| T α false( E F false) + T β false( E F false) × 100 % where T α and T β represent the transmission coefficients of the α spin and β spin states, respectively. The SFE at a bias voltage (SFE) is defined as SFE = true| I α ( V ) − I β ( V ) true| I α false( V false) + I β false( V false) × 100 % where I α and I β represent the current values of α spin and β spin states, respectively.…”

Section: Computational Detailsmentioning

confidence: 99%

“…The SFE at the Fermi level E F is defined as the excess transmission of spin orientation over the other as a percentage of total transmission. 31,32 The SFE at zero bias (SFE) can be obtained by the equation 33,34…”

Section: Computational Detailsmentioning

confidence: 99%

Switchable Organic Low-Loss Spin Filters Based on Gold-Viologen-Gold Molecular Junctions

Cai

Guan

et al. 2023

J. Phys. Chem. C

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Modulating functional groups on molecules can achieve novel electron transport properties in single-molecule electronics. In this work, three organic radicals including sp 2 hybridized O • , NH • , and CH 2• are attached to viologen derivatives, and their spin transport is studied by combining density functional theory and nonequilibrium Green's function (DFT-NEGF) techniques. Excellent spin filtering efficiency (SFE) is that the α spin transport conductance is about 2 orders of magnitude larger than the β spin conductance, and this is achieved within a low-bias window. This is elucidated by the localized spin splitting of valence electrons and destructive quantum interference (DQI) of frontier molecular orbitals. Interestingly, our calculated results clearly show that both tuning the alkyl chain length and the applied bias can achieve the transformation of high and zero SFE. Our findings offer a new strategy for realizing single-molecule spin switches with viologen-based radical systems.

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“…can be investigated for single molecule magnet like Mn(dmit)2 and phosphorene electrodes using first principle approach [10]. This spin transport phenomenon can be well explained using first principle approach both for organic and in-organic tunnel junctions [11][12][13].…”

Section: Introductionmentioning

confidence: 97%

Spin Transport Properties in 1D DNA and Electrically Doped Iron Quantum Dot Organo-metallic Junction: A First Principle Paradigm

Roy¹,

Roy²,

2021

Preprint

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The DNA sensor has emerged as strong candidates for next generation ultra low power application due to its self assemble technique. Non-Equilibrium Green’s Function (NEGF) along with Density Functional Theory (DFT) based First Principle approach is used in investigation of spin transport properties along with quantum scattering transmission characteristics of DNA sensor via Iron (Fe) quantum dots (QD) electrodes at room temperature. Electrically doped Fe QD plays an important role in spin transport mechanism. This electrical doping concentration and weak coupling strength between DNA and Fe QD organo-metallic junction effect into the tunneling contact resistance (TCR) along with quantum-ballistic transmission and junction conductivity of parallel and anti-parallel configuration of this analytical model representation. It has been observed that higher current has been achieved for parallel configuration when compare with anti-parallel configuration at same bias voltage. This voltage-current characteristic is significantly modulated due to the electrical doping effect. This spin transport property shows that this system can well perform for anti parallel configuration. High tunnel organo-metallic resistance approximately 99.9% is observed even at 0V bias voltage. TOMCR remains large at upper bias voltage .

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Spin Transport Properties of One-Dimensional Benzene Ligand Organobimetallic Sandwich Molecular Wires

Cited by 9 publications

References 64 publications

Uniaxially Aligned 1D Sandwich-Molecular Wires: Electronic Structure and Magnetism

Uniaxially Aligned 1D Sandwich-Molecular Wires: Electronic Structure and Magnetism

Switchable Organic Low-Loss Spin Filters Based on Gold-Viologen-Gold Molecular Junctions

Spin Transport Properties in 1D DNA and Electrically Doped Iron Quantum Dot Organo-metallic Junction: A First Principle Paradigm

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