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.

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.

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.

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.

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).

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.

Electronic transport induced by doping on the electrodes in molecular devices

2020 ◽  
Vol 19 (08) ◽  
pp. 2050030
Author(s):  
Jingjuan Yang ◽  
Jinlei Wei ◽  
Bin Liao ◽  
Baoan Bian ◽  
Guoliang Wang ◽  
...  
Keyword(s):  
Transport Properties ◽  
Electronic Transport ◽  
Density Functional ◽  
Local Density ◽  
Molecular Device ◽  
Local Density Of States ◽  
Functional Theory ◽  
Electronic Transport Properties ◽  
Non Equilibrium Green’S Function ◽  
Left Electrode

The electronic transport properties of molecular device based on photochromic diarylethene with carbon nanotube electrode are investigated by density functional theory and non-equilibrium Green’s function. The devices with open and closed configurations show a switching effect. It is found that doping of different amounts of nitrogen atoms on left electrodes results in different electronic transport properties. In addition, we discuss the observed oscillation of current in the devices induced by doping using transmission eigenstates and transmission spectra of the device. The local density of states of the device is calculated to analyze the observed rectifying behavior. The results suggest that doping of nitrogen atoms on the left electrode can be considered as a factor to modulate the electronic transport properties of molecular device.

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

2017 ◽  
Vol 31 (29) ◽  
pp. 1750222
Author(s):  
Jinfeng Song ◽  
Xiaojiang Long ◽  
Yanjun Hao ◽  
Jun Zhu ◽  
Yundong Guo
Keyword(s):  
Transport Properties ◽  
Electronic Transport ◽  
Density Functional ◽  
Differential Resistance ◽  
Pso Algorithm ◽  
Functional Theory ◽  
Electronic Transport Properties ◽  
Current Value ◽  
Homo Lumo ◽  
Voltage Region

The structural and electronic transport properties of GaxNy ([Formula: see text]) clusters are investigated in the framework of density functional theory (DFT). To get their most stable structures, a strategy of particle swarm optimization (PSO) algorithm is adopted. It is found that the most stable cluster’s binding energy and HOMO–LUMO gap energy decrease with Ga atom’s number in cluster increasing. The electronic transport properties of the clusters connected with two Al(100) electrodes are obtained by a method of combining nonequilibrium Green’s function (NEGF) with DFT. Equilibrium conductance of all six-atom GaN cluster is low (less than 0.65 G0), and Ga2N4 has the highest one (0.635 G0). Significant negative differential resistance (NDR) phenomenon is observed in configurations with cluster Ga2N4, Ga3N3 and Ga5N1, and these three clusters have almost the same current value in voltage region from 0.8 V to 1.3 V.

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 Effect of chemical modification on electronic transport properties of carbyne

2021 ◽  
Author(s):  
G. R. Berdiyorov ◽  
U. Khalilov ◽  
H. Hamoudi ◽  
Erik C. Neyts
Keyword(s):  
Transport Properties ◽  
Electronic Transport ◽  
Density Functional ◽  
Structural Changes ◽  
Carbon Chain ◽  
Functional Formalism ◽  
Functional Theory ◽  
Carbon Allotrope ◽  
Electronic Transport Properties ◽  
Interface Structures

AbstractUsing density functional theory in combination with the Green’s functional formalism, we study the effect of surface functionalization on the electronic transport properties of 1D carbon allotrope—carbyne. We found that both hydrogenation and fluorination result in structural changes and semiconducting to metallic transition. Consequently, the current in the functionalization systems increases significantly due to strong delocalization of electronic states along the carbon chain. We also study the electronic transport in partially hydrogenated carbyne and interface structures consisting of pristine and functionalized carbyne. In the latter case, current rectification is obtained in the system with rectification ratio up to 50%. These findings can be useful for developing carbyne-based structures with tunable electronic transport properties.

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