scholarly journals Spin thermoelectric effects on aluminum or phosphorus doped zigzag silicene nanoribbons

2021 ◽  
Vol 4 (2) ◽  
Author(s):  
Jiali Song ◽  
Xue Zhang ◽  
Xuefeng Wang ◽  
Jinfu Feng ◽  
Yushen Liu
Keyword(s):  
Seebeck Coefficient ◽  
Density Functional ◽  
Ferromagnetic State ◽  
Seebeck Effect ◽  
Thermoelectric Effects ◽  
Spin Dependent Transport ◽  
The Density Functional Theory ◽  
Silicene Nanoribbons ◽  
Dependent Transport ◽  
Phosphorus Doped

Based on the density-functional theory (DFT) combined with nonequilibrium Green’s function (NGF), this paper investigates the effects of either single aluminum (Al) or single phosphorus (P) atom substitutions at different edge positions of zigzag-edged silicene nanoribbons (ZGNRs) in the ferromagnetic state on the spin-dependent transport properties and spin thermoelectric effects. It has been found that the spin polarization at the Fermi level can reach 100% or –100% in the doped ZSiNRs. Meanwhile, the spin-up Seebeck effect (for -100% case) and spin-down Seebeck effect (for 100% case) are also enhanced. Moreover, the spin Seebeck coefficient is much larger than the corresponding charge Seebeck coefficient at a special doping position and electron energy. Therefore, the study shows that the Al or P doped ZSiNRs can be used to prepare the ideal thermospin devices.

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.

Thermal transport and spin-dependent Seebeck effect in parallel step-like zigzag graphene nanoribbon junctions

2020 ◽  
Vol 22 (34) ◽  
pp. 19100-19107
Author(s):  
Xingyi Tan ◽  
Lili Liu ◽  
Gui-Fang Du ◽  
Hua-Hua Fu
Keyword(s):  
Density Functional Theory ◽  
Molecular Dynamic ◽  
Thermal Transport ◽  
Density Functional ◽  
Function Method ◽  
Graphene Nanoribbon ◽  
Seebeck Effect ◽  
Functional Theory ◽  
Spin Dependent Transport ◽  
Dependent Transport

By using nonequilibrium molecular dynamic and density functional theory combined with nonequilibrium Green's function method, thermal transport and spin-dependent transport through a series of parallel step-like graphene nanoribbon (GNR) junctions are investigated.

Controllable Tuning of the Spin-Dependent Transport in the Graphene Sheet

2014 ◽  
Vol 668-669 ◽  
pp. 8-11
Author(s):  
Chun Mei Liu ◽  
Zhuan Li ◽  
Jun Ling Wang ◽  
Li Li Zhao ◽  
Yang Wang
Keyword(s):  
Density Functional Theory ◽  
Graphene Sheet ◽  
Density Functional ◽  
Edge States ◽  
Functional Theory ◽  
Spin Dependent Transport ◽  
The Density Functional Theory ◽  
Spin Polarized ◽  
Dependent Transport ◽  
Non Equilibrium Green’S Function

Based on the non-equilibrium Green’s function in combination with the density-functional theory, The spin-dependent transport in the short graphene nanoribbon (graphene sheet) asymmetrically coupled to the electrodes of Au chains is investigated. It is found that a fully spin-polarized current (close to 100%) can be produced at the output port. The physics underlying attributes to the spatially separated edge states of the sheet caused by asymmetric contacts. Especially, the current's spin polarized direction can be tuned simply by changing the contact locations of the electrodes to the graphene sheet.

Spin-dependent transport properties of a chromium porphyrin-based molecular embedded between two graphene nanoribbon electrodes

RSC Advances ◽  
2014 ◽  
Vol 4 (104) ◽  
pp. 60376-60381 ◽  
Author(s):  
Tong Chen ◽  
Lingling Wang ◽  
Xiaofei Li ◽  
Kaiwu Luo ◽  
Liang Xu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electron Transport ◽  
Transport Properties ◽  
Density Functional ◽  
Theoretical Study ◽  
Graphene Nanoribbon ◽  
Functional Theory ◽  
Spin Dependent Transport ◽  
The Density Functional Theory ◽  
Dependent Transport

By using the nonequilibrium Green's function formalism combined with the density-functional theory, we present a theoretical study of the spin-dependent electron transport of a chromium porphyrin-based molecule device.

Boron nitride zigzag nanoribbons: optimal thermoelectric systems

2015 ◽  
Vol 17 (34) ◽  
pp. 22448-22454 ◽  
Author(s):  
K. Zberecki ◽  
R. Swirkowicz ◽  
J. Barnaś
Keyword(s):  
Density Functional Theory ◽  
Boron Nitride ◽  
Density Functional ◽  
Thermoelectric Effects ◽  
Functional Theory ◽  
Thermoelectric Systems ◽  
The Density Functional Theory ◽  
Boron Nitride Nanoribbons

Conventional and spin related thermoelectric effects in zigzag boron nitride nanoribbons are studied theoretically within the Density Functional Theory (DFT) approach.

Structural and Anisotropic Elastic Properties of Hexagonal YMnO3 in Low Symmetry Determined by First-Principles Calculations

2019 ◽  
Vol 297 ◽  
pp. 120-130 ◽  
Author(s):  
Abdelhakim Chadli ◽  
Mohamed Halit ◽  
Brahim Lagoun ◽  
Ferhat Mohamedi ◽  
Said Maabed ◽  
...  
Keyword(s):  
Density Functional ◽  
Ferromagnetic State ◽  
Hexagonal Structure ◽  
Full Potential ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Augmented Plane Wave ◽  
The Density Functional Theory ◽  
Anisotropic Elastic ◽  
Linearized Augmented Plane Wave

The structural, elastic and anisotropic properties for rare earth manganites compound YMnO3 in ferromagnetic state with hexagonal structure, have been investigated using the ab initio calculations based on the density functional theory, this calculations were based on the full potential linearized augmented plane wave (FP-LAPW) method with the generalized gradient approximation (GGA). The agreement of the DFT (FP-LAPW) calculations including internal atomic relaxations, with the experimental data is very good. Other relevant quantities such as elastic constants, shear modulus, Young’s modulus, Poisson’s ratio, anisotropy factors, sound velocity, and Debye temperature have been calculated and discussed.

Theoretical Design of thermal spin molecular logic gates by using a combinational molecular junction

2021 ◽  
Author(s):  
Yi Guo ◽  
Peng Zhao ◽  
Gang Chen
Keyword(s):  
Transport Properties ◽  
Density Functional ◽  
Logic Gates ◽  
Molecular Junction ◽  
Single Walled Carbon Nanotube ◽  
Molecular Logic Gates ◽  
Spin Dependent Transport ◽  
Thermally Driven ◽  
Filtering Effect ◽  
Dependent Transport

Abstract Based on the density functional theory combined with the non-equilibrium Green’s function methodology, we have studied the thermally-driven spin-dependent transport properties of a combinational molecular junction consisting of a planar four-coordinate Fe molecule and a 15,16-dinitrile dihydropyrene/cyclophanediene molecule with single-walled carbon nanotube bridge and electrode. Our results show that the magnetic field and light can effectively regulate the thermally-driven spin-dependent currents. Perfect thermal spin-filtering effect and good thermal switching effect are realized. The results are explained by the Fermi-Dirac distribution function, the spin-resolved transmission spectra, the spatial distribution of molecular projected self-consistent Hamiltonian orbitals, and the spin-resolved current spectra. On the basis of these thermally-driven spin-dependent transport properties, we further design three basic thermal spin molecular AND, OR and NOT gates.

First-Principle Study on Magnetic Properties of TM-Doped 6H-SiC

2013 ◽  
Vol 709 ◽  
pp. 197-200 ◽  
Author(s):  
Pei Ting Ma ◽  
Tian Min Lei ◽  
Yu Ming Zhang ◽  
Jia Jia Liu ◽  
Zhi Yong Zhang
Keyword(s):  
Magnetic Properties ◽  
Density Of States ◽  
Density Functional ◽  
Density Functional Theory Method ◽  
Ferromagnetic State ◽  
Partial Density ◽  
Functional Theory ◽  
Half Metallic ◽  
The Density Functional Theory ◽  
Mn Doped

Magnetic properties of 6H-SiC doped with transition metal (TM) atoms are calculated using the density functional theory method (DFT). It is shown that TM doped in a 6H-SiC host may have both magnetic and nonmagnetic states. From the figures of their density of states (DOS) and partial density of states (PDOS) and to compare the energy differences between ferromagnetic and nonmagnetic states, we demonstrate that Cr and Mn-doped 6H-SiC emerge a half-metallic ferromagnetic state, Co and Ni-doped 6H-SiC create very little magnetic features, while Fe-doped 6H-SiC is in the nonmagnetic state. We also calculate the energy differences between ferromagnetic and antiferromagnetic of Cr, Mn and Fe-doped 6H-SiC in the doping concentration (8.34%). It is found that the energy of the antiferromagnetic state is lower than that of the ferromagnetic state.

Spin-dependent transport properties of zigzag phosphorene nanoribbons with oxygen-saturated edges

2017 ◽  
Vol 19 (37) ◽  
pp. 25319-25323 ◽  
Author(s):  
Mavlanjan Rahman ◽  
Ke-chao Zhou ◽  
Qing-lin Xia ◽  
Yao-zhuang Nie ◽  
Guang-hua Guo
Keyword(s):  
Density Functional Theory ◽  
Transport Properties ◽  
Electronic Transport ◽  
Electronic Structures ◽  
Density Functional ◽  
Function Method ◽  
Functional Theory ◽  
Spin Dependent Transport ◽  
Spin Polarized ◽  
Dependent Transport

We investigate the electronic structures and electronic transport properties of zigzag phosphorene nanoribbons with oxygen-saturated edges (O-zPNRs) by using the spin-polarized density functional theory and the nonequilibrium Green's function method.

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