Transport properties of functionalized carbon nanotubes: Density-functional Green’s function calculations

2006 ◽  
Vol 73 (15) ◽  
Author(s):  
N. Ranjan ◽  
G. Seifert
Keyword(s):  
Carbon Nanotubes ◽  
Green’S Function ◽  
Transport Properties ◽  
Green's Function ◽  
Density Functional ◽  
Functionalized Carbon Nanotubes

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.

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.

The transport properties of silicon and carbon nanotubes at the atomic scale: a first-principles study

2016 ◽  
Vol 18 (34) ◽  
pp. 23643-23650 ◽  
Author(s):  
Tengying Ma ◽  
Shizheng Wen ◽  
Likai Yan ◽  
Caixia Wu ◽  
Chunmei Zhang ◽  
...  
Keyword(s):  
Carbon Nanotubes ◽  
Density Functional Theory ◽  
Comparative Study ◽  
Transport Properties ◽  
Green's Function ◽  
First Principles ◽  
Density Functional ◽  
Atomic Scale ◽  
Functional Theory ◽  
First Principles Study

We report a comparative study of the intrinsic electronic and transport properties of four pairs of SiNTs and CNTs using density functional theory (DFT) combined with the nonequilibrium Green's function (NEGF) method.

scholarly journals Edge Effect in Electronic and Transport Properties of 1D Fluorinated Graphene Materials

Nanomaterials ◽  
2021 ◽  
Vol 12 (1) ◽  
pp. 125
Author(s):  
Jingjing Shao ◽  
Beate Paulus
Keyword(s):  
Green’S Function ◽  
Transport Properties ◽  
Edge Effect ◽  
Green's Function ◽  
Density Functional ◽  
Graphene Nanoribbons ◽  
Atomic Orbital ◽  
Migration Pathway ◽  
Fluorinated Graphene ◽  
Dependent Transport

A systematic examination of the electronic and transport properties of 1D fluorine-saturated zigzag graphene nanoribbons (ZGNRs) is presented in this article. One publication (Withers et al., Nano Lett., 2011, 11, 3912–3916.) reported a controlled synthesis of fluorinated graphene via an electron beam, where the correlation between the conductivity of the resulting materials and the width of the fluorinated area is revealed. In order to understand the detailed transport mechanism, edge-fluorinated ZGNRs with different widths and fluorination degrees are investigated. Periodic density functional theory (DFT) is employed to determine their thermodynamic stabilities and electronic structures. The associated transport models of the selected structures are subsequently constructed. The combination of a non-equilibrium Green’s function (NEGF) and a standard Landauer equation is applied to investigate the global transport properties, such as the total current-bias voltage dependence. By projecting the corresponding lesser Green’s function on the atomic orbital basis and their spatial derivatives, the local current density maps of the selected systems are calculated. Our results suggest that specific fluorination patterns and fluorination degrees have significant impacts on conductivity. The conjugated π system is the dominate electron flux migration pathway, and the edge effect of the ZGNRs can be well observed in the local transport properties. In addition, with an asymmetric fluorination pattern, one can trigger spin-dependent transport properties, which shows its great potential for spintronics applications.

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...

Investigation of the half-metallicity, magnetism and spin transport properties of double half-Heusler alloys Mn2CoCrZ2 (Z=P, As)

2021 ◽  
Author(s):  
Cui Zhou ◽  
Ding Haonan ◽  
Yu Feng
Keyword(s):  
Green’S Function ◽  
Transport Properties ◽  
Density Function ◽  
Green's Function ◽  
Spin Transport ◽  
Function Theory ◽  
Heusler Alloys ◽  
Density Function Theory ◽  
Half Metallicity ◽  
Nonequilibrium Green's Function

A new subfamily of Heusler alloys, i.e. double half-Heusler alloys Mn2CoCrZ2 (Z=P, As), are investigated by employing the density function theory combined with the nonequilibrium Green’s function. The calculations on...

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