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.

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.

Electronic Transport Properties of SiC Nanotube with Antisite Defect

2011 ◽  
Vol 110-116 ◽  
pp. 5495-5499
Author(s):  
Jiu Xu Song ◽  
Hong Xia Liu
Keyword(s):  
Transport Properties ◽  
Electronic Transport ◽  
Density Functional ◽  
Wide Band ◽  
Antisite Defect ◽  
Wide Band Gap ◽  
Functional Theory ◽  
Electronic Transport Properties ◽  
Current Voltage ◽  
Sic Nanotube

The electronic transport properties of an (8, 0) SiC nanotube (SiCNT) with antisite defect are investigated with the method combined non-equilibrium Green’s function with density functional theory, in which the defect is formed with a carbon atom being substituted by a silicon atom. In transmission spectrum of the nanotube, a transmission valley about 1.68 eV near the Fermi energy is discovered, which indicates that the nanotube is a wide band-gap semiconductor. In its current-voltage characteristic, turn-on voltages of ±1.0 V are found under positive and negative bias. This originates from more orbital participating in its electronic transport properties caused by the bias. These results are meaningful to investigations on working mechanisms of SiCNT electronic devices.

The switching behaviors induced by torsion angle in a diblock co-oligomer molecule with tailoring graphene nanoribbon electrodes

2018 ◽  
Vol 32 (04) ◽  
pp. 1850036 ◽  
Author(s):  
Aiyun Yang ◽  
Caijuan Xia ◽  
Boqun Zhang ◽  
Jun Wang ◽  
Yaoheng Su ◽  
...  
Keyword(s):  
Transport Properties ◽  
Electronic Transport ◽  
Torsion Angle ◽  
Density Functional ◽  
Graphene Nanoribbon ◽  
Molecular Device ◽  
Functional Theory ◽  
Electronic Transport Properties ◽  
Current Voltage ◽  
Current Voltage Characteristics

By applying first-principles method based on density functional theory combined with nonequilibrium Green’s function, we investigate the effect of torsion angle on the electronic transport properties in dipyrimidinyl–diphenyl co-oligomer molecular device with tailoring graphene nanoribbon electrodes. The results show that the torsion angle plays an important role on the electronic transport properties of the molecular device. When the torsion angle rotates from 0[Formula: see text] to 90[Formula: see text], the molecular devices exhibit very different current–voltage characteristics which can realize the on and off states of the molecular switch.

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 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 silicon carbide molecular junctions: first-principles study

RSC Advances ◽  
2016 ◽  
Vol 6 (94) ◽  
pp. 91453-91462 ◽  
Author(s):  
Yi Mu ◽  
Zhao-Yi Zeng ◽  
Yan Cheng ◽  
Xiang-Rong Chen
Keyword(s):  
Density Functional Theory ◽  
Silicon Carbide ◽  
Transport Properties ◽  
Electronic Transport ◽  
First Principles ◽  
Density Functional ◽  
Function Method ◽  
Functional Theory ◽  
Electronic Transport Properties ◽  
Non Equilibrium Green’S Function

The contact geometry and electronic transport properties of a silicon carbide (SiC) molecule coupled with Au (1 0 0) electrodes are investigated by performing density functional theory plus the non-equilibrium Green's function method.

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.

scholarly journals Effect of vacancy defects on the electronic transport properties of an Ag–ZnO–Pt sandwich structure

2021 ◽  
Vol 20 (2) ◽  
pp. 798-804
Author(s):  
G. R. Berdiyorov ◽  
F. Boltayev ◽  
G. Eshonqulov ◽  
H. Hamoudi
Keyword(s):  
Transport Properties ◽  
Electronic Transport ◽  
Density Functional ◽  
Practical Importance ◽  
Functional Formalism ◽  
Vacancy Defects ◽  
Electronic Transport Properties ◽  
Charge Localization ◽  
Metal Insulator Metal ◽  
Current Rectification

AbstractThe effect of zinc and oxygen vacancy defects on the electronic transport properties of Ag(100)–ZnO(100)–Pt(100) sandwich structures is studied using density functional theory in combination with the nonequilibrium Green’s functional formalism. Defect-free systems show clear current rectification due to voltage dependent charge localization in the system as revealed in our transmission eigenstates analysis. Regardless of the location, oxygen vacancies result in enhanced current in the system, whereas Zn vacancy defects reduce the charge transport across the junction. The current rectification becomes less pronounced in the presence of both types of vacancy defects. Our findings can be of practical importance for developing metal-insulator-metal diodes.

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