scholarly journals Ultrahigh Spin Filter Efficiency, Giant Magnetoresistance and Large Spin Seebeck Coefficient in Monolayer and Bilayer Co-/Fe-/Cu-Phthalocyanine Molecular Devices

Nanomaterials ◽  
2021 ◽  
Vol 11 (10) ◽  
pp. 2713
Author(s):  
Jianhua Liu ◽  
Kun Luo ◽  
Hudong Chang ◽  
Bing Sun ◽  
Zhenhua Wu
Keyword(s):  
High Performance ◽  
Density Functional ◽  
Giant Magnetoresistance ◽  
Spin Current ◽  
Molecular Devices ◽  
Pure Spin ◽  
Spin Filter ◽  
Zero Bias ◽  
Spin Configuration ◽  
Filter Efficiency

The spin related electrical and thermoelectric properties of monolayer and bilayer MPc (M = Co, Fe, Cu) molecular devices in a parallel spin configuration (PC) and an anti-parallel spin configuration (APC) between the V-shaped zigzag-edged graphene nanoribbon electrodes and the center bilayer MPc molecules are investigated by combining the density functional theory and non-equilibrium Green’s function approaches. The results show that there is an ultrahigh spin filter efficiency exceeding 99.99995% and an ultra-large total conductance of 0.49996G0 for FePc-CoPc molecular devices in PC and a nearly pure charge current at high temperature in an APC and a giant MR ratio exceeding 9.87 × 106% at a zero bias. In addition, there are pure spin currents for CuPc and FePc molecular devices in PC, and an almost pure spin current for FePc molecular devices in an APC at some temperature. Meanwhile, there is a high SFE of about 99.99585% in a PC and a reserved SFE of about −19.533% in an APC and a maximum MR ratio of about 3.69 × 108% for the FePc molecular device. Our results predict that the monolayer and bilayer MPc (M = Co, Fe, Cu) molecular devices possess large advantages in designing high-performance electrical and spintronic molecular devices.

Sign-changeable spin-filter efficiency and giant magnetoresistance in seamless graphene nanoribbon junctions

2011 ◽  
Vol 50 (10) ◽  
pp. 2886-2890 ◽  
Author(s):  
Chengyong Xu ◽  
Linze Li ◽  
Hong Li ◽  
Rui Qin ◽  
Jiaxin Zheng ◽  
...  
Keyword(s):  
Giant Magnetoresistance ◽  
Graphene Nanoribbon ◽  
Spin Filter ◽  
Filter Efficiency

Photogalvanic effect induced fully spin polarized current and pure spin current in zigzag SiC nanoribbons

2018 ◽  
Vol 20 (41) ◽  
pp. 26744-26751 ◽  
Author(s):  
Jun Chen ◽  
Liwen Zhang ◽  
Lei Zhang ◽  
Xiaohong Zheng ◽  
Liantuan Xiao ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Green's Function ◽  
First Principles ◽  
Density Functional ◽  
Spin Current ◽  
Pure Spin ◽  
First Principles Calculations ◽  
Functional Theory ◽  
Photogalvanic Effect ◽  
Spin Polarized

Using nonequilibrium Green's function combined with density functional theory, we investigate the spin-related current generated by the photogalvanic effect (PGE) in monolayer zigzag SiC nanoribbons (ZSiCNRs) by first-principles calculations.

scholarly journals Strain Investigation on Spin-Dependent Transport Properties of γ-Graphyne Nanoribbon Between Gold Electrodes

2021 ◽  
Vol 16 (1) ◽  
Author(s):  
Yun Li ◽  
Xiaobo Li ◽  
Shidong Zhang ◽  
Liemao Cao ◽  
Fangping Ouyang ◽  
...  
Keyword(s):  
Transport Properties ◽  
High Performance ◽  
Density Functional ◽  
Strain Engineering ◽  
Molecular Junctions ◽  
Spin Splitting ◽  
Functional Theory ◽  
Spin Dependent Transport ◽  
The Density Functional Theory ◽  
Dependent Transport

AbstractStrain engineering has become one of the effective methods to tune the electronic structures of materials, which can be introduced into the molecular junction to induce some unique physical effects. The various γ-graphyne nanoribbons (γ-GYNRs) embedded between gold (Au) electrodes with strain controlling have been designed, involving the calculation of the spin-dependent transport properties by employing the density functional theory. Our calculated results exhibit that the presence of strain has a great effect on transport properties of molecular junctions, which can obviously enhance the coupling between the γ-GYNR and Au electrodes. We find that the current flowing through the strained nanojunction is larger than that of the unstrained one. What is more, the length and strained shape of the γ-GYNR serves as the important factors which affect the transport properties of molecular junctions. Simultaneously, the phenomenon of spin-splitting occurs after introducing strain into nanojunction, implying that strain engineering may be a new means to regulate the electron spin. Our work can provide theoretical basis for designing of high performance graphyne-based devices in the future.

scholarly journals Ultrafast mode-locking in highly stacked Ti3C2Tx MXenes for 1.9-μm infrared femtosecond pulsed lasers

Nanophotonics ◽  
2021 ◽  
Vol 10 (6) ◽  
pp. 1741-1751
Author(s):  
Young In Jhon ◽  
Jinho Lee ◽  
Young Min Jhon ◽  
Ju Han Lee
Keyword(s):  
High Performance ◽  
Density Functional ◽  
2D Materials ◽  
Density Functional Theory Calculations ◽  
Mode Locking ◽  
Infrared Range ◽  
Saturable Absorption ◽  
Pulsed Lasers ◽  
Saturable Absorbers ◽  
Layer Stacking

Abstract Metallic 2D materials can be promising saturable absorbers for ultrashort pulsed laser production in the long wavelength regime. However, preparing and manipulating their 2D structures without layer stacking have been nontrivial. Using a combined experimental and theoretical approach, we demonstrate here that a metallic titanium carbide (Ti3C2Tx), the most popular MXene 2D material, can have excellent nonlinear saturable absorption properties even in a highly stacked state due to its intrinsically existing surface termination, and thus can produce mode-locked femtosecond pulsed lasers in the 1.9-μm infrared range. Density functional theory calculations reveal that the electronic and optical properties of Ti3C2Tx MXene can be well preserved against significant layer stacking. Indeed, it is experimentally shown that 1.914-μm femtosecond pulsed lasers with a duration of 897 fs are readily generated within a fiber cavity using hundreds-of-layer stacked Ti3C2Tx MXene saturable absorbers, not only being much easier to manufacture than mono- or few-layered ones, but also offering character-conserved tightly-assembled 2D materials for advanced performance. This work strongly suggests that as-obtained highly stacked Ti3C2Tx MXenes can serve as superb material platforms for versatile nanophotonic applications, paving the way toward cost-effective, high-performance photonic devices based on MXenes.

scholarly journals Alloying effect on the order–disorder transformation in tetragonal FeNi

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Li-Yun Tian ◽  
Oliver Gutfleisch ◽  
Olle Eriksson ◽  
Levente Vitos
Keyword(s):  
Transition Temperature ◽  
High Performance ◽  
Density Functional ◽  
Permanent Magnets ◽  
Positive Impact ◽  
Design Strategies ◽  
Alloying Effect ◽  
Functional Theory ◽  
Disorder Transition ◽  
Disorder Transition Temperature

AbstractTetragonal ($${\hbox{L1}}_{0}$$ L1 0 ) FeNi is a promising material for high-performance rare-earth-free permanent magnets. Pure tetragonal FeNi is very difficult to synthesize due to its low chemical order–disorder transition temperature ($$\approx {593}$$ ≈ 593  K), and thus one must consider alternative non-equilibrium processing routes and alloy design strategies that make the formation of tetragonal FeNi feasible. In this paper, we investigate by density functional theory as implemented in the exact muffin-tin orbitals method whether alloying FeNi with a suitable element can have a positive impact on the phase formation and ordering properties while largely maintaining its attractive intrinsic magnetic properties. We find that small amount of non-magnetic (Al and Ti) or magnetic (Cr and Co) elements increase the order–disorder transition temperature. Adding Mo to the Co-doped system further enhances the ordering temperature while the Curie temperature is decreased only by a few degrees. Our results show that alloying is a viable route to stabilizing the ordered tetragonal phase of FeNi.

scholarly journals Gallium nitride catalyzed the direct hydrogenation of carbon dioxide to dimethyl ether as primary product

2021 ◽  
Vol 12 (1) ◽  
Author(s):  
Chang Liu ◽  
Jincan Kang ◽  
Zheng-Qing Huang ◽  
Yong-Hong Song ◽  
Yong-Shan Xiao ◽  
...  
Keyword(s):  
Gallium Nitride ◽  
Dimethyl Ether ◽  
High Performance ◽  
Density Functional ◽  
Value Added ◽  
Density Functional Theory Calculations ◽  
Product Distribution ◽  
Spectroscopic Studies ◽  
Direct Hydrogenation ◽  
Hydrogenation Of Co

AbstractThe selective hydrogenation of CO2 to value-added chemicals is attractive but still challenged by the high-performance catalyst. In this work, we report that gallium nitride (GaN) catalyzes the direct hydrogenation of CO2 to dimethyl ether (DME) with a CO-free selectivity of about 80%. The activity of GaN for the hydrogenation of CO2 is much higher than that for the hydrogenation of CO although the product distribution is very similar. The steady-state and transient experimental results, spectroscopic studies, and density functional theory calculations rigorously reveal that DME is produced as the primary product via the methyl and formate intermediates, which are formed over different planes of GaN with similar activation energies. This essentially differs from the traditional DME synthesis via the methanol intermediate over a hybrid catalyst. The present work offers a different catalyst capable of the direct hydrogenation of CO2 to DME and thus enriches the chemistry for CO2 transformations.

scholarly journals Pure spin photocurrent in non-centrosymmetric crystals: bulk spin photovoltaic effect

2021 ◽  
Vol 12 (1) ◽  
Author(s):  
Haowei Xu ◽  
Hua Wang ◽  
Jian Zhou ◽  
Ju Li
Keyword(s):  
Mirror Symmetry ◽  
Photovoltaic Effect ◽  
Transition Metal Dichalcogenides ◽  
Spin Current ◽  
Pure Spin ◽  
Light Illumination ◽  
Metal Dichalcogenides ◽  
Critical Components ◽  
Topological Crystalline Insulator

AbstractSpin current generators are critical components for spintronics-based information processing. In this work, we theoretically and computationally investigate the bulk spin photovoltaic (BSPV) effect for creating DC spin current under light illumination. The only requirement for BSPV is inversion symmetry breaking, thus it applies to a broad range of materials and can be readily integrated with existing semiconductor technologies. The BSPV effect is a cousin of the bulk photovoltaic (BPV) effect, whereby a DC charge current is generated under light. Thanks to the different selection rules on spin and charge currents, a pure spin current can be realized if the system possesses mirror symmetry or inversion-mirror symmetry. The mechanism of BSPV and the role of the electronic relaxation time $$\tau$$ τ are also elucidated. We apply our theory to several distinct materials, including monolayer transition metal dichalcogenides, anti-ferromagnetic bilayer MnBi2Te4, and the surface of topological crystalline insulator cubic SnTe.

scholarly journals Gas Sensors Based on Mechanically Exfoliated MoS2 Nanosheets for Room-Temperature NO2 Detection

Sensors ◽  
2019 ◽  
Vol 19 (9) ◽  
pp. 2123 ◽  
Author(s):  
Wenli Li ◽  
Yong Zhang ◽  
Xia Long ◽  
Juexian Cao ◽  
Xin Xin ◽  
...  
Keyword(s):  
Gas Sensors ◽  
High Performance ◽  
Density Functional ◽  
Room Temperature ◽  
Mos2 Nanosheets ◽  
Mechanical Exfoliation ◽  
High Responsivity ◽  
Recovery Behavior ◽  
No2 Gas Sensors ◽  
No2 Detection

The unique properties of MoS2 nanosheets make them a promising candidate for high-performance room temperature gas detection. Herein, few-layer MoS2 nanosheets (FLMN) prepared via mechanical exfoliation are coated on a substrate with interdigital electrodes for room-temperature NO2 detection. Interestingly, compared with other NO2 gas sensors based on MoS2, FLMN gas sensors exhibit high responsivity for room-temperature NO2 detection, and NO2 is easily desorbed from the sensor surface with an ultrafast recovery behavior, with recovery times around 2 s. The high responsivity is related to the fact that the adsorbed NO2 can affect the electron states within the entire material, which is attributed to the very small thickness of the MoS2 nanosheets. First-principles calculations were carried out based on the density functional theory (DFT) to verify that the ultrafast recovery behavior arises from the weak van der Waals binding between NO2 and the MoS2 surface. Our work suggests that FLMN prepared via mechanical exfoliation have a great potential for fabricating high-performance NO2 gas sensors.

scholarly journals Computational and experimental investigations of one-step conversion of poly(carbonate)s into value-added poly(aryl ether sulfone)s

2016 ◽  
Vol 113 (28) ◽  
pp. 7722-7726 ◽  
Author(s):  
Gavin O. Jones ◽  
Alexander Yuen ◽  
Rudy J. Wojtecki ◽  
James L. Hedrick ◽  
Jeannette M. García
Keyword(s):  
High Performance ◽  
Density Functional ◽  
Value Added ◽  
Single Step ◽  
Nucleophilic Attack ◽  
Experimental Investigations ◽  
Aryl Ether ◽  
One Step ◽  
Poly Carbonate

It is estimated that ∼2.7 million tons poly(carbonate)s (PCs) are produced annually worldwide. In 2008, retailers pulled products from store shelves after reports of bisphenol A (BPA) leaching from baby bottles, reusable drink bottles, and other retail products. Since PCs are not typically recycled, a need for the repurposing of the PC waste has arisen. We report the one-step synthesis of poly(aryl ether sulfone)s (PSUs) from the depolymerization of PCs and in situ polycondensation with bis(aryl fluorides) in the presence of carbonate salts. PSUs are high-performance engineering thermoplastics that are commonly used for reverse osmosis and water purification membranes, medical equipment, as well as high temperature applications. PSUs generated through this cascade approach were isolated in high purity and yield with the expected thermal properties and represent a procedure for direct conversion of one class of polymer to another in a single step. Computational investigations performed with density functional theory predict that the carbonate salt plays two important catalytic roles in this reaction: it decomposes the PCs by nucleophilic attack, and in the subsequent polyether formation process, it promotes the reaction of phenolate dimers formed in situ with the aryl fluorides present. We envision repurposing poly(BPA carbonate) for the production of value-added polymers.

Sign in / Sign up

Export Citation Format

Share Document