scholarly journals Tuning Electronic Transport Properties of Zigzag Graphene Nanoribbons with Stone-Wales Defect

2018 ◽  
Vol 28 (3) ◽  
pp. 201 ◽  
Author(s):  
Tien Thanh Nguyen ◽  
Hoc Thai Bui ◽  
Ut Van Nguyen ◽  
Tuan Le
Keyword(s):  
Transport Properties ◽  
Electronic Transport ◽  
Density Functional ◽  
Graphene Nanoribbons ◽  
Local Density ◽  
Differential Resistance ◽  
Electronic Transport Properties ◽  
Densities Of States ◽  
Current Characteristics ◽  
Zigzag Graphene Nanoribbons

Influences of the symmetric Stone-Wales (SW) defect on the electronic transport properties of the zigzag graphene nanoribbons (ZGNRs) has been studied using $\it{ab}$ $\it{ initio}$ simulation based on density functional theory (DFT) combined with non-equilibrium Green's function (NEGF) technique. The calculated transmission spectra T(E) at various bias windows, device densities of states (DDOS), current characteristics as well as local density of states (LDOS) of the defective asymmetric and symmetric ZGNRs are presented in comparison of those for the pristine ZGNRs. It has been established the metallic character of the electronic transport in asymmetric ZGNRs, and in symmetric ones, the current has a semiconductor behavior, with negative differential resistance (NDR) effect. Symmetric SW defect, as a most unfavorable SW defect type for electric conductance, remarkably decreases the current values, but does not change the character of conductivity in both the asymmetric and symmetric ZGNRs. NDR has been explained by the altering by SW defect the number of frontier molecular orbitals entering bias windows.

ELECTRONIC TRANSPORT PROPERTIES OF TRANSITION METAL (Cu, Fe) PHTHALOCYANINES CONNECTING TO V-SHAPED ZIGZAG GRAPHENE NANORIBBONS

2014 ◽  
Vol 28 (08) ◽  
pp. 1450019 ◽  
Author(s):  
LILING CUI ◽  
BINGCHU YANG ◽  
XINMEI LI ◽  
JUN HE ◽  
MENGQIU LONG
Keyword(s):  
Transition Metal ◽  
Transport Properties ◽  
Electronic Transport ◽  
Density Functional ◽  
Graphene Nanoribbons ◽  
Differential Resistance ◽  
Spin Splitting ◽  
Functional Theory ◽  
Electronic Transport Properties ◽  
The Density Functional Theory

Using nonequlilibrium Green's functions in combination with the density-functional theory, we investigate the spin transport properties of molecular junction based on metal ( Cu , Fe ) phthalocyanines between V-shaped zigzag-edged graphene nanorribons. The results show that the electronic transport properties mainly depend on the center transition metal. The negative differential resistance behaviors and spin splitting phenomenon can be observed.

First-principles study of electronic transport properties of graphene nanoribbons with pentagon-heptagon (5-7) line defects

2015 ◽  
Vol 1727 ◽  
Author(s):  
Yasutaka Nishida ◽  
Takashi Yoshida ◽  
Fumihiko Aiga ◽  
Yuichi Yamazaki ◽  
Hisao Miyazaki ◽  
...  
Keyword(s):  
Transport Properties ◽  
Electronic Transport ◽  
First Principles ◽  
Density Functional ◽  
Graphene Nanoribbons ◽  
Edge State ◽  
Line Defect ◽  
Electronic Transport Properties ◽  
Current Voltage ◽  
Line Defects

ABSTRACTIn this study, we investigated the influence of line defects consisting of pentagon-heptagon (5-7) pairs on the electronic transport properties of zigzag-edged and armchair-edged graphene nanoribbons (GNRs). Using the first-principles density functional theory, we study their electronic properties. To investigate their current-voltage (I-V) characteristics at low bias voltage (∼ 1 meV), we use the nonequilibrium Green’s function method. As a result, we found that the conductance of the GNRs having a connected line defect between source and drain shows better performance than that of the ideal zigzag-edged GNRs (ZGNRs). A detailed investigation of the transmission spectra and the wave function around the Fermi level reveals that the line defects arranged along the transport direction work similar to an edge state of the ZGNRs and can be an additional conduction channel. Our results suggest that such a line defect can be effective for low-resistance GNR interconnects.

Ab-initio calculations on the structural and electronic transport properties of five-atom GaN clusters

2019 ◽  
Vol 33 (29) ◽  
pp. 1950347 ◽  
Author(s):  
Xiao-Chong Liang ◽  
Xiao-Jiang Long ◽  
Lin Zhang ◽  
Jun Zhu
Keyword(s):  
Transport Properties ◽  
Electronic Transport ◽  
Density Functional ◽  
Differential Resistance ◽  
Pso Algorithm ◽  
Binding Energies ◽  
Functional Theory ◽  
Swarm Optimization ◽  
Electronic Transport Properties ◽  
Stable Structures

The structural and electronic transport properties of [Formula: see text] clusters are studied based on density functional theory (DFT). Their most stable structures are proved to be planar by the particle swarm optimization (PSO) algorithm, and have decreasing binding energies with the increasing number of Ga atom in clusters. The electronic transport properties of these clusters connected with two Al(1 0 0) electrodes are calculated by combining nonequilibrium Green’s-function (NEGF) with DFT. Most of them have an equilibrium conductance of above [Formula: see text], except for [Formula: see text]. Negative differential resistance (NDR) phenomenon of different level is observed in their I–V curves in bias ranges of from [Formula: see text] to [Formula: see text] V and from 0.7 to 1.1 V.

scholarly journals Design of boron vacancy enhanced spin filtering graphene/BN zigzag nanoribbon heterojunctions

RSC Advances ◽  
2017 ◽  
Vol 7 (12) ◽  
pp. 7368-7374 ◽  
Author(s):  
Xiaohui Jiang ◽  
Dongqing Zou ◽  
Bin Cui ◽  
Changfeng Fang ◽  
Wen Liu ◽  
...  
Keyword(s):  
Boron Nitride ◽  
Electric Field ◽  
Transport Properties ◽  
External Electric Field ◽  
Electronic Transport ◽  
Graphene Nanoribbons ◽  
Electronic Transport Properties ◽  
Spin Polarized ◽  
Boron Nitride Nanoribbons ◽  
Zigzag Graphene Nanoribbons

The spin-polarized electronic transport properties of zigzag graphene nanoribbons (ZGNRs) and boron nitride nanoribbons (ZBNNRs) heterojunctions with a boron vacancy are investigated under an external electric field.

Tunable negative differential resistance in a single cruciform diamine molecule with zigzag graphene nanoribbon electrodes

RSC Advances ◽  
2016 ◽  
Vol 6 (88) ◽  
pp. 84978-84984 ◽  
Author(s):  
Fang Xie ◽  
Zhi-Qiang Fan ◽  
Xiao-Jiao Zhang ◽  
Jian-Ping Liu ◽  
Hai-Yan Wang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Transport Properties ◽  
Electronic Transport ◽  
Negative Differential Resistance ◽  
Density Functional ◽  
Differential Resistance ◽  
Graphene Nanoribbon ◽  
Functional Theory ◽  
Electronic Transport Properties ◽  
Non Equilibrium Green’S Function

We investigate the electronic transport properties of a single cruciform diamine molecule connected to zigzag graphene nanoribbon electrodes by using the non-equilibrium Green's function formalism with density functional theory.

A first-principles study on the electronic transport properties of zigzag graphane/graphene nanoribbons

2017 ◽  
Vol 16 (04) ◽  
pp. 1750032 ◽  
Author(s):  
Wen Liu ◽  
Fan-Hua Meng ◽  
Jian-Hua Zhao ◽  
Xiao-Hui Jiang
Keyword(s):  
Transport Properties ◽  
Electronic Transport ◽  
First Principles ◽  
Density Functional ◽  
Function Method ◽  
Graphene Nanoribbons ◽  
Functional Theory ◽  
Electronic Transport Properties ◽  
The Density Functional Theory ◽  
Non Equilibrium Green’S Function

The electronic transport properties of hybrid nanoribbons constructed by substituting zigzag graphane nanoribbons (ZGaNRs) into zigzag graphene nanoribbons (ZGNRs) are investigated with the non-equilibrium Green’s function method and the density functional theory. Both symmetric and asymmetric ZGNRs are considered. The electronic transport of symmetric and asymmetric ZGNR-based hybrid nanoribbons behave distinctly differently from each other even in the presence of the same substitution positions of ZGaNRs. Moreover, the electronic transport of these hybrid systems is found to be enhanced or weakened compared with pristine ZGNRs depending on the substitution position and proportion. Our results suggest that such hybridization is an effective approach to modulate the transport properties of ZGNRs.

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