Thermoelectric properties of fullerene-based junctions: a first-principles study

2016 ◽  
Vol 18 (40) ◽  
pp. 28117-28124 ◽  
Author(s):  
Rui-Ning Wang ◽  
Guo-Yi Dong ◽  
Shu-Fang Wang ◽  
Guang-Sheng Fu ◽  
Jiang-Long Wang
Keyword(s):  
Thermoelectric Properties ◽  
Green's Function ◽  
First Principles ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Transport Mechanisms ◽  
Thermoelectric Transport ◽  
First Principles Study ◽  
Non Equilibrium Green’S Function ◽  
Non Equilibrium

This study is built on density functional calculations in combination with the non-equilibrium Green's function, and we probe the thermoelectric transport mechanisms through C60molecules anchored to Al nano-electrodes in three different ways, such as, the planar, pyramidal, and asymmetric surfaces.

scholarly journals Giant magnetoresistance and spin Seebeck coefficient in zigzag α-graphyne nanoribbons

Nanoscale ◽  
2014 ◽  
Vol 6 (19) ◽  
pp. 11121-11129 ◽  
Author(s):  
Ming-Xing Zhai ◽  
Xue-Feng Wang ◽  
P. Vasilopoulos ◽  
Yu-Shen Liu ◽  
Yao-Jun Dong ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Seebeck Coefficient ◽  
Thermoelectric Properties ◽  
Green's Function ◽  
Density Functional ◽  
Function Method ◽  
Giant Magnetoresistance ◽  
Functional Theory ◽  
Non Equilibrium Green’S Function ◽  
Non Equilibrium

We investigate the spin-dependent electric and thermoelectric properties of ferromagnetic zigzag α-graphyne nanoribbons (ZαGNRs) using density-functional theory combined with non-equilibrium Green's function method.

Two-dimensional germanane and germanane ribbons: density functional calculation of structural, electronic, optical and transport properties and the role of defects

RSC Advances ◽  
2016 ◽  
Vol 6 (34) ◽  
pp. 28298-28307 ◽  
Author(s):  
Jun Zhao ◽  
Hui Zeng
Keyword(s):  
Transport Properties ◽  
Green's Function ◽  
First Principles ◽  
Density Functional ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Density Functional Calculation ◽  
Non Equilibrium Green’S Function ◽  
Non Equilibrium

We have performed first principles calculations combined with non-equilibrium Green’s function to study the structural, electronic, optical and transport properties of two-dimensional germanane and germanane ribbons.

scholarly journals Electronic and transport properties of zigzag phosphorene nanoribbons with nonmetallic atom terminations

RSC Advances ◽  
2020 ◽  
Vol 10 (3) ◽  
pp. 1400-1409 ◽  
Author(s):  
L. Sun ◽  
Z. H. Zhang ◽  
H. Wang ◽  
M. Li
Keyword(s):  
Density Functional Theory ◽  
Transport Properties ◽  
Electronic Properties ◽  
Green's Function ◽  
First Principles ◽  
Density Functional ◽  
Functional Theory ◽  
Non Equilibrium Green’S Function ◽  
Non Equilibrium ◽  
First Principles Method

Using the first-principles method based on density-functional theory and non-equilibrium Green's function, the electronic properties of zigzag ZPNRs terminated with NM atoms, as well as a pristine case, were studied systematically.

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.

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