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.

Spin-resolved transport properties in zigzag α-graphyne nanoribbons with symmetric and asymmetric edge fluorinations

RSC Advances ◽  
2016 ◽  
Vol 6 (18) ◽  
pp. 15008-15015 ◽  
Author(s):  
Dan Zhang ◽  
Mengqiu Long ◽  
Xiaojiao Zhang ◽  
Jun Ouyang ◽  
Hui Xu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Transport Properties ◽  
Green's Function ◽  
Density Functional ◽  
Function Method ◽  
Functional Theory ◽  
Spin Polarized ◽  
The Stability ◽  
Non Equilibrium Green’S Function ◽  
Non Equilibrium

Using the non-equilibrium Green's function method and spin-polarized density functional theory, we investigate the stability and spin-resolved transport properties of zigzag α-graphyne nanoribbons with symmetric and asymmetric edge fluorinations.

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.

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.

scholarly journals Electronic and transport properties of carbon and boron-nitride ferrocene nanopeapods

2014 ◽  
Vol 2 (46) ◽  
pp. 10017-10030 ◽  
Author(s):  
Guiling Zhang ◽  
Sun Peng ◽  
Yan Shang ◽  
Zhao-Di Yang ◽  
Xiao Cheng Zeng
Keyword(s):  
Density Functional Theory ◽  
Carbon Nanotube ◽  
Boron Nitride ◽  
Transport Properties ◽  
Density Functional ◽  
Boron Nitride Nanotube ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Non Equilibrium Green’S Function ◽  
Non Equilibrium

Electronic and transport properties of novel ferrocene based carbon nanotube (CNT) and boron-nitride nanotube (BNNT) nanopeapods, including Fe(Cp)2@CNT, Fe2(Cp)3@CNT, Fe(Cp)2@BNNT, and Fe2(Cp)3@BNNT (where Cp refers as cyclopentadiene), are investigated using the density functional theory and non-equilibrium Green's function methods.

Spin transport properties in lower n-acene–graphene nanojunctions

2015 ◽  
Vol 17 (17) ◽  
pp. 11292-11300 ◽  
Author(s):  
Dongqing Zou ◽  
Bin Cui ◽  
Xiangru Kong ◽  
Wenkai Zhao ◽  
Jingfen Zhao ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Transport Properties ◽  
Density Functional ◽  
Spin Transport ◽  
Graphene Nanoribbon ◽  
Function Technique ◽  
Functional Theory ◽  
Spin Polarized ◽  
Non Equilibrium Green’S Function ◽  
Non Equilibrium

A series of n-acene–graphene (n = 3, 4, 5, 6) devices, in which n-acene molecules are sandwiched between two zigzag graphene nanoribbon (ZGNR) electrodes, are modeled through the spin polarized density functional theory combined with the non-equilibrium Green's function technique.

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.

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.

Sign in / Sign up

Export Citation Format

Share Document