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.

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.

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.

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.

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 properties of silicon carbide molecular junctions: first-principles study

RSC Advances ◽  
2016 ◽  
Vol 6 (94) ◽  
pp. 91453-91462 ◽  
Author(s):  
Yi Mu ◽  
Zhao-Yi Zeng ◽  
Yan Cheng ◽  
Xiang-Rong Chen
Keyword(s):  
Density Functional Theory ◽  
Silicon Carbide ◽  
Transport Properties ◽  
Electronic Transport ◽  
First Principles ◽  
Density Functional ◽  
Function Method ◽  
Functional Theory ◽  
Electronic Transport Properties ◽  
Non Equilibrium Green’S Function

The contact geometry and electronic transport properties of a silicon carbide (SiC) molecule coupled with Au (1 0 0) electrodes are investigated by performing density functional theory plus the non-equilibrium Green's function method.

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.

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.

scholarly journals Length-Dependent Electronic Transport Properties of the ZnO Nanorod

Micromachines ◽  
2018 ◽  
Vol 10 (1) ◽  
pp. 26
Author(s):  
Baorui Huang ◽  
Fuchun Zhang ◽  
Yanning Yang ◽  
Zhiyong Zhang
Keyword(s):  
Transport Properties ◽  
Bias Voltage ◽  
Electronic Transport ◽  
Density Functional ◽  
Interface State ◽  
Zno Nanorod ◽  
Functional Theory ◽  
Electronic Transport Properties ◽  
Integrated Devices ◽  
Potential Applications

The two-probe device of nanorod-coupled gold electrodes is constructed based on the triangular zinc oxide (ZnO) nanorod. The length-dependent electronic transport properties of the ZnO nanorod was studied by density functional theory (DFT) with the non-equilibrium Green’s function (NEGF). Our results show that the current of devices decreases with increasing length of the ZnO nanorod at the same bias voltage. Metal-like behavior for the short nanorod was observed under small bias voltage due to the interface state between gold and the ZnO nanorod. However, the influence of the interface on the device was negligible under the condition that the length of the ZnO nanorod increases. Moreover, the rectification behavior was observed for the longer ZnO nanorod, which was analyzed from the transmission spectra and molecular-projected self-consistent Hamiltonian (MPSH) states. Our results indicate that the ZnO nanorod would have potential applications in electronic-integrated devices.

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.

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