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).

An Ab Initio Study on Negative Differential Resistance in Pyrrole Trimer Molecular Device

2010 ◽  
Vol 152-153 ◽  
pp. 931-934
Author(s):  
Cai Juan Xia ◽  
Han Chen Liu ◽  
Qiu Ping Wang
Keyword(s):  
Electronic Transport ◽  
First Principles ◽  
Negative Differential Resistance ◽  
Density Functional ◽  
Differential Resistance ◽  
Resonance Peak ◽  
Molecular Device ◽  
Transmission Resonance ◽  
Functional Theory ◽  
Theoretical Results

The electronic transport properties of pyrrole trimer sandwiched between two electrodes are investigated by using nonequilibrium Green’s function formalism combined first-principles density functional theory. Theoretical results show that the system manifests negative differential resistance (NDR) behavior. A detailed analysis of the origin of negative differential resistance has been given by observing the shift in transmission resonance peak across the bias window with varying bias voltage.

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.

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.

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.

Theory of the Rectifying Performance in Molecular Device: The Role of Anchoring Groups

2011 ◽  
Vol 181-182 ◽  
pp. 344-347 ◽  
Author(s):  
Cai Juan Xia ◽  
Han Chen Liu ◽  
Ying Tang Zhang
Keyword(s):  
Single Molecule ◽  
Electronic Transport ◽  
Density Functional ◽  
Electrical Response ◽  
Molecular Device ◽  
Functional Theory ◽  
Transmission Coefficients ◽  
External Bias ◽  
Anchoring Groups

The electronic transport of the single molecule via different anchoring groups is studied using density functional theory in conjunction with the nonequilibrium Green’s function. The results show that the electronic transport properties are strongly dependent on the anchoring groups. Asymmetric electrical response for opposite biases is observed resulting in significant rectification in current. The transmission coefficients and spatial distributions of molecular orbitals under various external biases voltage are analyzed, and it suggests that the asymmetry of the coupling between the molecule and the electrodes with external bias leads to rectifying performance.

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.

Rectification and negative differential effects of Si2C2 clusters: An ab initio study

2019 ◽  
Vol 33 (19) ◽  
pp. 1950205
Author(s):  
Qinghua Zhou ◽  
Ziqing Wei ◽  
Wei Hu ◽  
Yan Liang ◽  
Wenhua Liu ◽  
...  
Keyword(s):  
Linear Form ◽  
Negative Differential Resistance ◽  
Density Functional ◽  
Differential Resistance ◽  
Molecular Devices ◽  
Ab Initio Study ◽  
Transmission Characteristics ◽  
Functional Theory ◽  
Transmission Properties ◽  
The Density Functional Theory

By combining the density functional theory (DFT) with the nonequilibrium Green’s function, we studied the transmission properties of Si2C2 clusters (the linear form M1 and the rhombic form M2). The result shows that the I-V characteristics of the cluster are closely related to the structure of the cluster. The change in the structure of the cluster causes a change in the coupling process between the cluster and the electrode, resulting in a change in its transmission characteristics. Compared with the linear form M1 system, the rhombic form M2 system has obvious rectification and negative differential resistance (NDR) effects, which makes it more advantageous as a candidate for molecular devices.

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.

THEORETICAL INVESTIGATION OF GATE VOLTAGE CONTROLLABLE TRANSPORT PROPERTIES IN SINGLE C60 MOLECULAR DEVICE

2011 ◽  
Vol 25 (29) ◽  
pp. 3871-3880
Author(s):  
ZHI-QIANG FAN ◽  
KE-QIU CHEN
Keyword(s):  
Transport Properties ◽  
Electronic Transport ◽  
Gate Voltage ◽  
Density Functional ◽  
Differential Resistance ◽  
Molecular Device ◽  
Functional Theory ◽  
Transmission Eigenvalues ◽  
Current Switch ◽  
Gate Potential

The effect of gate voltage on electronic transport properties in single C60 molecular device is investigated by a first-principles method based on density functional theory and nonequilibrium Green's function formalism. The calculated results show that the variation of the equilibrium conductance with gate voltage strongly corresponds with the variation of transmission eigenvalues and depends on the shift of molecular orbitals. The positive gate voltage can enhance the device's electronic transport, while negative gate voltage weaken it, which shows a gate-controlled molecular current switch. More importantly, the negative differential resistance behavior is observed and can be modulated by the gate potential. A detailed explanations for these phenomena are given.

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.

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