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.

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.

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.

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.

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.

Multifunctional heterostructures constructed using MoS2 and WS2 nanoribbons

2016 ◽  
Vol 18 (39) ◽  
pp. 27468-27475 ◽  
Author(s):  
Yi Zhou ◽  
Jichen Dong ◽  
Hui Li
Keyword(s):  
Density Functional Theory ◽  
Transport Properties ◽  
Green's Function ◽  
Electronic Transport ◽  
First Principles ◽  
Density Functional ◽  
First Principles Calculations ◽  
Functional Theory ◽  
Electronic Transport Properties ◽  
Nonequilibrium Green's Function

Using first-principles calculations based on nonequilibrium Green's function together with density functional theory, we investigated the electronic transport properties of some devices consisting of armchair and zigzag MoS2NRs/WS2NRs in-plane heterostructures.

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.

Electronic transport properties of a dithienylethene-based polymer with different metallic contacts

RSC Advances ◽  
2014 ◽  
Vol 4 (77) ◽  
pp. 40941-40950 ◽  
Author(s):  
Jingfen Zhao ◽  
Wenkai Zhao ◽  
Bin Cui ◽  
Changfeng Fang ◽  
Yuqing Xu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Transport Properties ◽  
Electronic Transport ◽  
Metal Surfaces ◽  
Density Functional ◽  
Functional Theory ◽  
Electronic Transport Properties ◽  
Nonequilibrium Green’S Functions ◽  
Metallic Contacts ◽  
Nonequilibrium Green's Functions

We have studied the electronic transport behaviors of a dithienylethene-based polymer between two metal surfaces using nonequilibrium Green's functions combined with density functional theory.

Spin transport properties in lower n-acene–graphene nanojunctions

2015 ◽  
Vol 17 (17) ◽  
pp. 11292-11300 ◽  
Author(s):  
Dongqing Zou ◽  
Bin Cui ◽  
Xiangru Kong ◽  
Wenkai Zhao ◽  
Jingfen Zhao ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Transport Properties ◽  
Density Functional ◽  
Spin Transport ◽  
Graphene Nanoribbon ◽  
Function Technique ◽  
Functional Theory ◽  
Spin Polarized ◽  
Non Equilibrium Green’S Function ◽  
Non Equilibrium

A series of n-acene–graphene (n = 3, 4, 5, 6) devices, in which n-acene molecules are sandwiched between two zigzag graphene nanoribbon (ZGNR) electrodes, are modeled through the spin polarized density functional theory combined with the non-equilibrium Green's function technique.

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