scholarly journals Tunnable rectifying performance of in-plane metal–semiconductor junctions based on passivated zigzag phosphorene nanoribbons

RSC Advances ◽  
2018 ◽  
Vol 8 (55) ◽  
pp. 31255-31260 ◽  
Author(s):  
ShaoLong Su ◽  
Jian Gong ◽  
Zhi-Qiang Fan
Keyword(s):  
Density Functional Theory ◽  
Transport Properties ◽  
Systematic Study ◽  
First Principles ◽  
Density Functional ◽  
Band Structures ◽  
Functional Theory

Using first principles density functional theory, we perform a systematic study of the band structures of passivated zigzag phosphorene nanoribbons (ZPNRs) and the transport properties of in-plane metal–semiconductor junctions.

scholarly journals Hydrogenation and oxidation enhances the thermoelectric performance of Si2BN monolayer

2021 ◽  
Author(s):  
H. R. Mahida ◽  
Deobrat Singh ◽  
Yogesh Sonvane ◽  
Sanjeev K. Gupta ◽  
P. B. Thakor ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Charge Transport ◽  
Transport Properties ◽  
First Principles ◽  
Density Functional ◽  
Thermoelectric Performance ◽  
First Principles Calculations ◽  
Functional Theory

In the present study, we have investigated the structural, electronic, and charge transport properties of pristine, hydrogenated, and oxidized Si2BN monolayers via first-principles calculations based on density functional theory (DFT).

Electronic band structures of Ge1−xSnx semiconductors: A first-principles density functional theory study

2013 ◽  
Vol 113 (6) ◽  
pp. 063517 ◽  
Author(s):  
Ming-Hsien Lee ◽  
Po-Liang Liu ◽  
Yung-An Hong ◽  
Yen-Ting Chou ◽  
Jia-Yang Hong ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Band Structures ◽  
Electronic Band ◽  
Functional Theory ◽  
Electronic Band Structures

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.

BN-decorated graphene nanoflakes with tunable opto-electronic and charge transport properties

2014 ◽  
Vol 2 (16) ◽  
pp. 2918-2928 ◽  
Author(s):  
Somananda Sanyal ◽  
Arun K. Manna ◽  
Swapan K. Pati
Keyword(s):  
Density Functional Theory ◽  
Charge Transport ◽  
Transport Properties ◽  
First Principles ◽  
Electronic Structures ◽  
Density Functional ◽  
Intrinsic Properties ◽  
Functional Theory ◽  
Graphene Nanoflakes ◽  
Boron Nitrogen

The electronic structures, optical and charge transport properties of various boron–nitrogen (BN) substituted hexagonal graphene nanoflakes (h-GNFs) are investigated with the aim of tailoring the intrinsic properties of pristine h-GNFs using first-principles density functional theory.

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.

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 Electronic Transport Properties of Doped C28 Fullerene

2014 ◽  
Vol 2014 ◽  
pp. 1-7 ◽  
Author(s):  
Akshu Pahuja ◽  
Sunita Srivastava
Keyword(s):  
Density Functional Theory ◽  
Transport Properties ◽  
Electronic Transport ◽  
First Principles ◽  
Density Functional ◽  
Energy Levels ◽  
Gold Surfaces ◽  
Functional Theory ◽  
Self Consistent ◽  
Endohedral Doping

Endohedral doping of small fullerenes like C28 affects their electronic structure and increases their stability. The transport properties of Li@C28 sandwiched between two gold surfaces have been calculated using first-principles density functional theory and nonequilibrium Green’s function formalism. The transmission curves, IV characteristics, and molecular projected self-consistent Hamiltonian eigenstates of both pristine and doped molecule are computed. The current across the junction is found to decrease upon Li encapsulation, which can be attributed to change in alignment of molecular energy levels with bias voltage.

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.

Prominent nonequilibrium effects beyond the standard first-principles approach in nanoscale electronic devices

2021 ◽  
Author(s):  
Zhuoling Jiang ◽  
Kah Meng Yam ◽  
Na Guo ◽  
Lei Shen ◽  
Lishu Zhang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Transport Properties ◽  
First Principles ◽  
Density Functional ◽  
Recent Experiment ◽  
Electronic Devices ◽  
Functional Theory ◽  
Nonequilibrium Effects ◽  
Standard Density

The standard density functional theory (DFT) based first-principles approach has been widely used for modeling nanoscale electronic devices. A recent experiment, however, reported surprising transport properties of thiol-terminated silanes junctions...

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