Gate-modulated electronic transport through a graphene nanoribbon composed of nanoribbons of different widths

2015 ◽  
Vol 14 (01) ◽  
pp. 1550005 ◽  
Author(s):  
Wen Liu ◽  
Jie Cheng ◽  
Jian-Hua Zhao ◽  
Cai-Juan Xia ◽  
De-Sheng Liu
Keyword(s):  
Integrated Circuits ◽  
Electronic Transport ◽  
Density Functional ◽  
Differential Resistance ◽  
Graphene Nanoribbon ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Effective Transport ◽  
Transport Channels ◽  
Non Equilibrium Green’S Function

Based on the non-equilibrium Green's function (NEGF) method combined with the density functional theory (DFT), we have studied the gate-modulated electronic properties of a graphene nanoribbon (GNR) which is composed of two GNRs of different widths. The results show that the charge transport is greatly modulated by the applied gate. Negative differential resistance (NDR) behaviors is found in such a system. With the increase in the gate, the NDR behaviors will disappear and reappear. Furthermore, under certain gate voltages multiple NDR behavior is found, the origin of which is attributed to the change of the number of effective transport channels and the variation of delocalization degree of the orbitals within the bias window. Interestingly, low bias NDR behavior is obtained which is desirable for integrated circuits from the point view of power consumption.

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.

Modulation of Low Bias Negative Differential Resistance in a Molecular Device by Adjusting Anchoring Groups

2014 ◽  
Vol 1070-1072 ◽  
pp. 479-482
Author(s):  
Li Hua Wang ◽  
Heng Fang Meng ◽  
Bing Jun Ding ◽  
Yong Guo
Keyword(s):  
Electronic Transport ◽  
Negative Differential Resistance ◽  
Density Functional ◽  
Function Method ◽  
Differential Resistance ◽  
Carbon Chain ◽  
Molecular Device ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Anchoring Groups

We investigate electronic transport properties of molecular device models constructed by a dipyrimidinyl–dimethyl molecule embedding in a carbon chain, which are then coupled to the gold electrodes through thiol or isocyanide group. Using the density functional theory combined with the nonequilibrium Green’s function method, negative differential resistance behaviors are observed in such molecular junctions. Most importantly, system with the isocyanide group can achieve a larger negative differential resistance at lower bias voltage (0.1V).

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.

Spin polarization current induced by hydrogen hybrid within closed hexagon graphene nanoribbon devices

2016 ◽  
Vol 30 (27) ◽  
pp. 1650333 ◽  
Author(s):  
Yun Ren ◽  
Jun He ◽  
Zhi-Qiang Fan ◽  
Xiang Zhu ◽  
Yi Liu ◽  
...  
Keyword(s):  
Density Functional ◽  
Differential Resistance ◽  
Graphene Nanoribbon ◽  
Polarization Current ◽  
Functional Theory ◽  
Molecular Switching ◽  
The Density Functional Theory ◽  
Spin Polarized ◽  
Negative Differential Resistance Effect ◽  
Filtering Effect

We investigate the spin-polarized electronic transport properties of the closed hexagon graphene nanoribbon devices with different hydrogen hybrid of edge carbon atoms by using non-equilibrium Green’s functions in combination with the density functional theory. The results show that an excellent molecular switching with on/off ratio over 106, perfect spin-filtering effect and negative differential resistance effect have been observed. A detailed analysis has been presented.

Effect of length and negative differential resistance behavior in conjugated molecular wire tetrathiafulvalene devices

2015 ◽  
Vol 29 (20) ◽  
pp. 1550106 ◽  
Author(s):  
Xiaojiao Zhang ◽  
Keqiu Chen ◽  
Mengqiu Long ◽  
Jun He ◽  
Yongli Gao
Keyword(s):  
Electronic Transport ◽  
Negative Differential Resistance ◽  
Density Functional ◽  
Differential Resistance ◽  
Molecular Devices ◽  
Molecular Wire ◽  
Length Effect ◽  
Functional Theory ◽  
Current Voltage ◽  
The Density Functional Theory

The electronic transport properties of molecular devices constructed by conjugated molecular wire tetrathiafulvalene (TTF) have been studied by applying nonequilibrium Green’s functions in combination with the density-functional theory. Two molecular junctions with different wire lengths have been considered. The results show that the current–voltage curves of TTF devices can be modulated by the length of the molecular wire and negative differential resistance behaviors are observed in these systems. The mechanisms have been proposed for the length effect and negative differential resistance behavior.

scholarly journals A computational study of quantum transport properties of hydrogen passivated graphene monoxide: NDR and rectification

2016 ◽  
Vol 94 (4) ◽  
pp. 343-347
Author(s):  
Mina Yaghoobi Notash ◽  
Alireza Rastkar Ebrahimzadeh ◽  
Jaber Jahanbin Sardroodi
Keyword(s):  
Transport Properties ◽  
Density Of States ◽  
Electronic Transport ◽  
Density Functional ◽  
Computational Study ◽  
Differential Resistance ◽  
Functional Theory ◽  
Relative Localization ◽  
Non Equilibrium Green’S Function ◽  
Structure Analogue

We computed the electronic transport properties of a structure analogue to graphene monoxide using combining non-equilibrium Green’s function and density functional theory methods. These properties were transmission spectrum and current – bias voltage characteristics, along with density of states and projected density of states of the electrodes and central molecules. We found that the computed current values in considered bias potentials had the rectification behavior and included a negative differential resistance region. We interpreted these properties using the relative localization and delocalization of molecular projected self-consistent Hamiltonian orbitals.

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 Detection of adsorbed transition-metal porphyrins by spin-dependent conductance of graphene nanoribbon

RSC Advances ◽  
2017 ◽  
Vol 7 (46) ◽  
pp. 29112-29121 ◽  
Author(s):  
Peter Kratzer ◽  
Sherif Abdulkader Tawfik ◽  
Xiang Yuan Cui ◽  
Catherine Stampfl
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Electronic Transport ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Graphene Nanoribbon ◽  
Functional Theory ◽  
Metal Porphyrins

Electronic transport in a zig-zag-edge graphene nanoribbon (GNR) and its modification by adsorbed transition metal porphyrins is studied by means of density functional theory calculations.

Effects of different tailoring graphene electrodes on the rectification and negative differential resistance of molecular devices

2018 ◽  
Vol 32 (29) ◽  
pp. 1850323
Author(s):  
Ting Ting Zhang ◽  
Cai Juan Xia ◽  
Bo Qun Zhang ◽  
Xiao Feng Lu ◽  
Yang Liu ◽  
...  
Keyword(s):  
Electronic Transport ◽  
Negative Differential Resistance ◽  
Density Functional ◽  
Graphene Nanoribbons ◽  
Differential Resistance ◽  
Voltage Characteristic ◽  
Molecular Devices ◽  
Current Voltage Characteristic ◽  
Functional Theory ◽  
Current Voltage

The electronic transport properties of oligo p-phenylenevinylene (OPV) molecule sandwiched with symmetrical or asymmetric tailoring graphene nanoribbons (GNRs) electrodes are investigated by nonequilibrium Green’s function in combination with density functional theory. The results show that different tailored GNRs electrodes can modulate the current–voltage characteristic of molecular devices. The rectifying behavior can be observed with respect to electrodes, and the maximum rectification ratio can reach to 14.2 in the asymmetric AC–ZZ GNRs and ZZ–AC–ZZ GNRs electrodes system. In addition, the obvious negative differential resistance can be observed in the symmetrical AC-ZZ GNRs system.

scholarly journals A NOVEL FRACTAL GEOMETRY DOPING FOR GRAPHENE NANORIBBON AND THE OPTIMIZATION OF CRYSTAL: A DENSITY FUNCTIONAL THEORY (DFT) STUDY

2020 ◽  
Vol 17 (35) ◽  
pp. 1148-1158
Author(s):  
Mohammed L. JABBAR ◽  
Kadhum J. AL-SHEJAIRY
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Energy Gap ◽  
Minimum Energy ◽  
Graphene Nanoribbon ◽  
Chemical Doping ◽  
Functional Theory ◽  
Lower Reactivity ◽  
The Density Functional Theory ◽  
Semiconductor Behavior

Chemical doping is a promising route to engineering and controlling the electronic properties of the zigzag graphene nanoribbon (ZGNR). By using the first-principles of the density functional theory (DFT) calculations at the B3LYP/ 6-31G, which implemented in the Gaussian 09 software, various properties, such as the geometrical structure, DOS, HOMO, LUMO infrared spectra, and energy gap of the ZGNR, were investigated with various sites and concentrations of the phosphorus (P). It was observed that the ZGNR could be converted from linear to fractal dimension by using phosphorus (P) impurities. Also, the fractal binary tree of the ZGNR and P-ZGNR structures is a highlight. The results demonstrated that the energy gap has different values, which located at this range from 0.51eV to 1.158 eV for pristine ZGNR and P-ZGNR structures. This range of energy gap is variable according to the use of GNRs in any apparatus. Then, the P-ZGNR has semiconductor behavior. Moreover, there are no imaginary wavenumbers on the evaluated vibrational spectrum confirms that the model corresponds to minimum energy. Then, these results make P-ZGNR can be utilized in various applications due to this structure became more stable and lower reactivity.

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