Temperature-controlled giant thermal magnetoresistance behaviors in doped zigzag-edged silicene nanoribbons

RSC Advances ◽  
2014 ◽  
Vol 4 (89) ◽  
pp. 48539-48546 ◽  
Author(s):  
X. F. Yang ◽  
X. Zhang ◽  
X. K. Hong ◽  
Y. S. Liu ◽  
J. F. Feng ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Transport Properties ◽  
Green's Function ◽  
Density Functional ◽  
Functional Theory ◽  
Thermoelectric Transport ◽  
Nonequilibrium Green's Function ◽  
Thermoelectric Transport Properties ◽  
Silicene Nanoribbons ◽  
Temperature Controlled

Based on the nonequilibrium Green's function (NEGF) method combined with density functional theory (DFT), we investigate the spin-dependent thermoelectric transport properties of zigzag-edged silicene nanoribbons (ZSiNRs) doped by an Al–P bonded pair at different edge positions.

Thermoelectric transport properties of (Ti1−cAlc)NiSn half-Heusler alloy

2020 ◽  
Vol 22 (3) ◽  
pp. 1566-1574 ◽  
Author(s):  
Daniel Rabin ◽  
Theodora Kyratsi ◽  
David Fuks ◽  
Yaniv Gelbstein
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Ab Initio ◽  
Transport Properties ◽  
Heusler Alloy ◽  
Density Functional ◽  
Functional Theory ◽  
Thermoelectric Transport ◽  
Microstructure Evaluation ◽  
Thermoelectric Transport Properties

The influence of Al on the thermoelectric properties of the half-Heusler (HH) TiNiSn compound is reported. The research combined ab initio density functional theory (DFT) calculations with experimental microstructure evaluation and measurements of the transport properties.

Multifunctional heterostructures constructed using MoS2 and WS2 nanoribbons

2016 ◽  
Vol 18 (39) ◽  
pp. 27468-27475 ◽  
Author(s):  
Yi Zhou ◽  
Jichen Dong ◽  
Hui Li
Keyword(s):  
Density Functional Theory ◽  
Transport Properties ◽  
Green's Function ◽  
Electronic Transport ◽  
First Principles ◽  
Density Functional ◽  
First Principles Calculations ◽  
Functional Theory ◽  
Electronic Transport Properties ◽  
Nonequilibrium Green's Function

Using first-principles calculations based on nonequilibrium Green's function together with density functional theory, we investigated the electronic transport properties of some devices consisting of armchair and zigzag MoS2NRs/WS2NRs in-plane heterostructures.

Controlling the electronic transport properties of the tetrapyrimidinyl molecule with atom modified sulfur bridge

RSC Advances ◽  
2015 ◽  
Vol 5 (14) ◽  
pp. 10675-10679 ◽  
Author(s):  
Jie Ma ◽  
Chuan-Lu Yang ◽  
Mei-Shan Wang ◽  
Xiao-Guang Ma
Keyword(s):  
Density Functional Theory ◽  
Green’S Function ◽  
Transport Properties ◽  
Green's Function ◽  
Electronic Transport ◽  
Density Functional ◽  
Functional Theory ◽  
Electronic Transport Properties ◽  
Nonequilibrium Green's Function ◽  
Probe System

The effect of the modified sulfur bridge on the I–V characteristics of a two-probe system of tetrapyrimidinyl molecules and Au electrodes is explored based on density functional theory with nonequilibrium Green's function.

Theoretical investigation of armchair silicene nanoribbons with application in stretchable electronics

2015 ◽  
Vol 3 (39) ◽  
pp. 10085-10090 ◽  
Author(s):  
Tengying Ma ◽  
Shizheng Wen ◽  
Caixia Wu ◽  
Likai Yan ◽  
Min Zhang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Transport Properties ◽  
Theoretical Investigation ◽  
Green's Function ◽  
Density Functional ◽  
Function Method ◽  
Stretchable Electronics ◽  
Functional Theory ◽  
Torsion Angles ◽  
Silicene Nanoribbons

The electronic and transport properties of a series of 11-ASiNRs (armchair silicene nanoribbons) at different torsion angles were studied by using density functional theory combined with nonequilibrium Green's function method.

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...

Thermoelectric Transport Properties of SrTiO3 Doped with Pm

2018 ◽  
Vol 280 ◽  
pp. 3-8 ◽  
Author(s):  
A. A. Adewale ◽  
Abdullah Chik ◽  
R. Mohd Zaki ◽  
F. Che Pa ◽  
Yeoh Chow Keat ◽  
...  
Keyword(s):  
Transport Properties ◽  
Figure Of Merit ◽  
Density Functional ◽  
Generalized Gradient ◽  
Thermoelectric Figure ◽  
Functional Theory ◽  
Thermoelectric Transport ◽  
Generalized Gradient Approximation ◽  
High Contribution ◽  
Thermoelectric Transport Properties

Thermoelectric properties of SrTiO3doped with 8%Pm at Sr site were investigated using density functional theory and generalized gradient approximation. The transport properties were calculated based on BoltzTraP code at temperature range 300-1200K. In electronic properties study Fermi level were shifted to conduction band region due to high contribution 4f orbital in Pm. Present study thermoelectric figure of merit ZT result was 0.395 at 300K and 0.638 at 1200K. This shows a considerably good value of ZT for SrTiO3as n-type oxide. Compared to previous work, ZT were at the range of 0.21 - 0.37 for temperature of 300-1000K in Pr, La, Ta and Ho.

Perfect rectifying behavior induced by AA-P2 dopants in armchair silicene nanoribbon devices

RSC Advances ◽  
2016 ◽  
Vol 6 (9) ◽  
pp. 7042-7047 ◽  
Author(s):  
Caiping Cheng ◽  
Huifang Hu ◽  
Zhaojin Zhang ◽  
Haibo Zhang
Keyword(s):  
Density Functional Theory ◽  
Transport Properties ◽  
Electronic Transport ◽  
Density Functional ◽  
Function Method ◽  
Band Structures ◽  
Functional Theory ◽  
Electronic Transport Properties ◽  
Silicene Nanoribbons ◽  
Non Equilibrium Green’S Function

The band structures and electronic transport properties of AA-P2-doped armchair silicene nanoribbons (ASiNRs) were investigated by applying density-functional theory in combination with the non-equilibrium Green’s function method.

Electronic and transport properties of PSi@MoS2 nanocables

2016 ◽  
Vol 18 (6) ◽  
pp. 4333-4344
Author(s):  
Cuicui Sun ◽  
Guiling Zhang ◽  
Yan Shang ◽  
Zhao-Di Yang ◽  
Xiaojun Sun
Keyword(s):  
Density Functional Theory ◽  
Green’S Function ◽  
Transport Properties ◽  
Green's Function ◽  
Electronic Structures ◽  
Density Functional ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Non Equilibrium Green’S Function ◽  
Non Equilibrium

Electronic structures and transport properties of prototype MoS2 nanotube (15, 0) nanocables, including undoped PSi@MoS2 and B- and P-doped PSi@MoS2 (where PSi refers to polysilane), are investigated using the density functional theory (DFT) and the non-equilibrium Green's function (NEGF) methods.

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