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.

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.

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.

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.

scholarly journals Магнитострикция в сплавах Fe-=SUB=-75-=/SUB=-Ga-=SUB=-25-x-=/SUB=-Z-=SUB=-x-=/SUB=- (Z=Al, Ge, Si): расчет методом магнитного вращающего момента

2021 ◽  
Vol 63 (11) ◽  
pp. 1745
Author(s):  
М.В. Матюнина ◽  
М.А. Загребин ◽  
В.В. Соколовский ◽  
В.Д. Бучельников
Keyword(s):  
Elastic Modulus ◽  
Density Functional ◽  
Ternary Alloys ◽  
Ab Initio Study ◽  
Magnetic Torque ◽  
Functional Theory ◽  
Cubic Crystal ◽  
Lattice Constants ◽  
Magnetoelastic Properties ◽  
The Density Functional Theory

This work presents an ab initio study of the effect of a small addition of the third element of III and IV groups on the elastic and magnetoelastic properties of Fe75Ga25 alloy. The dependencies of the tetragonal elastic modulus C', magnetoelastic constant –b1, and the tetragonal magnetostrictive constant λ001 on the concentration of the Z-element in the cubic crystal structures A2 and D03 were obtained with the help of the density functional theory and the magnetic torque method in Fe75Ga25-xZx (Z = Al, Ge, Si) alloys (0≤x≤6 at.%). It is shown that the addition of Al and Si atoms leads to an increase in the tetragonal elastic modulus compared to the Fe75Ga25 binary alloy. A correlation was established in the dependence equilibrium lattice constants a0(x) and λ001(x) in the studied ternary alloys for the A2 structure.

The inelastic electron tunneling spectroscopy of curved finite-sized graphene nanoribbon based molecular devices

RSC Advances ◽  
2015 ◽  
Vol 5 (66) ◽  
pp. 53313-53319
Author(s):  
Zongling Ding ◽  
Zhaoqi Sun ◽  
Guang Li ◽  
Fanming Meng ◽  
Mingzai Wu ◽  
...  
Keyword(s):  
Density Functional ◽  
Electron Tunneling ◽  
Graphene Nanoribbon ◽  
Molecular Devices ◽  
Inelastic Electron ◽  
Functional Theory ◽  
Inelastic Electron Tunneling Spectroscopy ◽  
The Density Functional Theory ◽  
Inelastic Electron Tunneling ◽  
Electron Tunneling Spectroscopy

The inelastic electron scattering properties of the molecular devices of curved finite-sized graphene nanoribbon (GNR) slices have been studied by combining the density functional theory and Green's function method.

Negative differential resistance induced by SiNx co-dopant in armchair graphene nanoribbon

2014 ◽  
Vol 28 (29) ◽  
pp. 1450229 ◽  
Author(s):  
Cai-ping Cheng ◽  
Hui-fang Hu ◽  
Zhao-jin Zhang ◽  
Quanhui Liu ◽  
Ying Chen ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Negative Differential Resistance ◽  
Density Functional ◽  
Graphene Nanoribbons ◽  
Differential Resistance ◽  
Functional Theory ◽  
Co Doping ◽  
Armchair Graphene Nanoribbons ◽  
Armchair Graphene Nanoribbon ◽  
Armchair Graphene

By adopting density functional theory in combination with nonequilibrium Green's functions, we investigated the electronic structure and transport properties of silicon/nitrogen ( Si / N ) co-doping armchair graphene nanoribbons (AGNRs) with SiN x co-dopant incorporated in neighboring carbon atoms. The results demonstrate that the electronic structure can be modulated by introducing SiN x co-dopants in AGNRs. The striking negative differential resistance behaviors in the range of low bias can be observed in Si / N co-doped AGNR devices. These remarkable properties suggest the potential application of Si / N co-doping AGNRs in molectronics.

THEORETICAL STUDY OF THE ELECTRON TRANSPORT THROUGH THE CYSTEINE AMINO ACID NANOMOLECULAR WIRE

2008 ◽  
Vol 07 (02n03) ◽  
pp. 95-102 ◽  
Author(s):  
M. D. GANJI ◽  
H. AGHAIE ◽  
M. R. GHOLAMI
Keyword(s):  
Electrical Transport ◽  
Density Functional ◽  
Differential Resistance ◽  
Self Assembled Monolayer ◽  
Functional Theory ◽  
Transmission Coefficients ◽  
External Bias ◽  
The Density Functional Theory ◽  
Au Nanowires ◽  
Cysteine Amino Acid

In this paper, we study the electrical transport and Negative Differential Resistance (NDR) in a single molecular conductor consisting of a cysteine sandwiched between two Au (111) electrodes via the Density Functional Theory-based Nonequilibrium Green's Function (DFT-NEGF) method. We show that (surprisingly, despite their apparent simplicity, these Au /cysteine/ Au nanowires are shown to be a convenient NDR device) the smallest two-terminal molecular wire can exhibit NDR behavior to date. Experiments with a conventional or novel self-assembled monolayer (SAM) are proposed to test these predictions. The projected density of states (PDOSs) and transmission coefficients T(E) under various external voltage biases are analyzed, and it suggests that the variation of the coupling between the molecule and the electrodes with external bias leads to NDR.

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.

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