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.

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.

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.

Ab initio calculations of quantum transport of Au–GaN–Au nanoscale junctions

RSC Advances ◽  
2014 ◽  
Vol 4 (94) ◽  
pp. 51838-51844 ◽  
Author(s):  
Tian Zhang ◽  
Yan Cheng ◽  
Xiang-Rong Chen
Keyword(s):  
Density Functional Theory ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Transport Properties ◽  
Quantum Transport ◽  
Electronic Transport ◽  
Density Functional ◽  
Function Method ◽  
Functional Theory ◽  
Non Equilibrium Green’S Function

We investigate the contact geometry and electronic transport properties of a GaN pair sandwiched between Au electrodes by performing density functional theory plus the non-equilibrium Green's function method.

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.

An ab initio study on the transport characteristics of Si2C2 clusters

2020 ◽  
Vol 98 (1) ◽  
pp. 11-15 ◽  
Author(s):  
Wei Hu ◽  
Qinglin Wang ◽  
Qinghua Zhou ◽  
Wenhua Liu ◽  
Yan Liang ◽  
...  
Keyword(s):  
Transport Properties ◽  
Density Functional ◽  
Central Area ◽  
Differential Resistance ◽  
Switching Behavior ◽  
Contact Structures ◽  
Functional Theory ◽  
Molecular Switching ◽  
Resonant Transmission ◽  
Non Equilibrium Green’S Function

We have studied the transport properties of three different contact structures in Si2C2 clusters by using the first principles based on density functional theory (DFT) and non-equilibrium Green’s function (NEGF) in this paper. Both M1 and M2 show excellent transport properties and a weak negative differential resistance (NDR) phenomenon appears due to greater transferring charge between the central area and the electrodes. The intermediate barrier of M3 is very large, and the electrons are difficult to transmit. However, it also shows good conductivity after we add sulfur (S) atoms at both ends of the molecule. Through the molecular projected self-consistent Hamiltonian (MPSH) analysis, the molecular orbital is expanded with the addition of S atoms, thus showing good conductivity. With the addition of the bias, the conductance of Si2C2 clusters at the Fermi level is reduced due to the drift of the energy level. It is interesting to note that there is a high resonant transmission peak at −1.14 eV under 2 V bias of the M3 system, which shows a molecular switching behavior.

Perfect rectifying behavior induced by AA-P2 dopants in armchair silicene nanoribbon devices

RSC Advances ◽  
2016 ◽  
Vol 6 (9) ◽  
pp. 7042-7047 ◽  
Author(s):  
Caiping Cheng ◽  
Huifang Hu ◽  
Zhaojin Zhang ◽  
Haibo Zhang
Keyword(s):  
Density Functional Theory ◽  
Transport Properties ◽  
Electronic Transport ◽  
Density Functional ◽  
Function Method ◽  
Band Structures ◽  
Functional Theory ◽  
Electronic Transport Properties ◽  
Silicene Nanoribbons ◽  
Non Equilibrium Green’S Function

The band structures and electronic transport properties of AA-P2-doped armchair silicene nanoribbons (ASiNRs) were investigated by applying density-functional theory in combination with the non-equilibrium Green’s function method.

TRANSPORT PROPERTIES OF SINGLE-WALLED CARBON NANOTUBE WITH INTRAMOLECULAR JUNCTIONS

2010 ◽  
Vol 24 (24) ◽  
pp. 2445-2455 ◽  
Author(s):  
HUI ZENG ◽  
HUIFANG HU ◽  
JIANWEI WEI ◽  
ZHIYONG WANG
Keyword(s):  
Carbon Nanotubes ◽  
Density Functional Theory ◽  
Carbon Nanotube ◽  
Transport Properties ◽  
Electronic Transport ◽  
Density Functional ◽  
Topological Defects ◽  
Functional Theory ◽  
Single Walled Carbon Nanotube ◽  
Non Equilibrium Green’S Function

Using density-functional theory (DFT) combined with non-equilibrium Green's function (NEGF), we have investigated the transport properties of carbon nanotubes with S–S, M–S, and M–M heterojunctions. The results show that the local states associated with topological defects arise at the junctions. The position and width of local states strongly depend on the configurations of the topological defects and their arrangement. The (7, 0)–(8, 0) and (8, 0)–(9, 0) heterojunctions present semiconducting characteristics. The (6, 0)–(9, 0) heterojunction maintains metallic properties. However, the 5/6/6/7 defects in the nanostructure decrease the electronic transport. More importantly, our results indicate that the I–V characteristics of the heterojunctions could be effectively controlled by gate voltage.

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.

scholarly journals Electron Transport Properties of PAl12-Based Cluster Complexes

2021 ◽  
Author(s):  
John Shen ◽  
Haiying He ◽  
Turbasu Sengupta ◽  
Dinesh Bista ◽  
Arthur C. Reber ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electron Transport ◽  
Transport Properties ◽  
Electronic Transport ◽  
Density Functional ◽  
Functional Theory ◽  
Cluster Complexes ◽  
Electronic Transport Properties ◽  
Electron Transport Properties ◽  
Non Equilibrium Green’S Function

The electronic transport properties of PAl12-based cluster complexes are investigated by density functional theory (DFT) in combination with the non-equilibrium Green’s function (NEGF) method. Joining two PAl12 clusters via a...

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.

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