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.

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.

Simulation and fabrication of an ammonia gas sensor based on PEDOT:PSS

Sensor Review ◽  
2021 ◽  
Vol ahead-of-print (ahead-of-print) ◽  
Author(s):  
Mokhtar Aarabi ◽  
Alireza Salehi ◽  
Alireza Kashaninia
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Transport Properties ◽  
Quantum Transport ◽  
Density Functional ◽  
Function Method ◽  
Molecular Adsorption ◽  
Functional Theory ◽  
Content Type ◽  
Non Equilibrium Green’S Function

Purpose The purpose of this study is use to density functional theory (DFT) to investigate the molecular adsorption by PEDOT:PSS for different doping levels. DFT calculations are performed using the SIESTA code. In addition, the non-equilibrium Green’s function method is used within the TranSIESTA code to determine the quantum transport properties of molecular nanodevices. Design/methodology/approach Density functional theory (DFT) is used to investigate the molecular adsorption by PEDOT:PSS for different doping levels. DFT calculations are performed using the SIESTA code. In addition, the non-equilibrium Green’s function method is used within the TranSIESTA code to determine the quantum transport properties of molecular nanodevices. Findings Simulation results show very good sensitivity of Pd-doped PEDOT:PSS to ammonia, carbon dioxide and methane, so this structure cannot be used for simultaneous exposure to these gases. Silver-doped PEDOT:PSS structure provides a favorable sensitivity to ammonia in addition to exhibiting a better selectivity. If the experiment is repeated, the sensitivity is increased for a larger concentration of the applied gas. However, the sensitivity will decrease at a higher ratio than smaller concentrations of gas. Originality/value The advantages of the proposed sensor are its low-cost implementation and simple fabrication process compared to other sensors. Moreover, the proposed sensor exhibits appropriate sensitivity and repeatability at room temperature.

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.

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.

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.

Spin-resolved transport properties in zigzag α-graphyne nanoribbons with symmetric and asymmetric edge fluorinations

RSC Advances ◽  
2016 ◽  
Vol 6 (18) ◽  
pp. 15008-15015 ◽  
Author(s):  
Dan Zhang ◽  
Mengqiu Long ◽  
Xiaojiao Zhang ◽  
Jun Ouyang ◽  
Hui Xu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Transport Properties ◽  
Green's Function ◽  
Density Functional ◽  
Function Method ◽  
Functional Theory ◽  
Spin Polarized ◽  
The Stability ◽  
Non Equilibrium Green’S Function ◽  
Non Equilibrium

Using the non-equilibrium Green's function method and spin-polarized density functional theory, we investigate the stability and spin-resolved transport properties of zigzag α-graphyne nanoribbons with symmetric and asymmetric edge fluorinations.

Spin-dependent transport properties of zigzag phosphorene nanoribbons with oxygen-saturated edges

2017 ◽  
Vol 19 (37) ◽  
pp. 25319-25323 ◽  
Author(s):  
Mavlanjan Rahman ◽  
Ke-chao Zhou ◽  
Qing-lin Xia ◽  
Yao-zhuang Nie ◽  
Guang-hua Guo
Keyword(s):  
Density Functional Theory ◽  
Transport Properties ◽  
Electronic Transport ◽  
Electronic Structures ◽  
Density Functional ◽  
Function Method ◽  
Functional Theory ◽  
Spin Dependent Transport ◽  
Spin Polarized ◽  
Dependent Transport

We investigate the electronic structures and electronic transport properties of zigzag phosphorene nanoribbons with oxygen-saturated edges (O-zPNRs) by using the spin-polarized density functional theory and the nonequilibrium 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 structure and transport properties of 2D RhTeCl: a NEGF-DFT study

Nanoscale ◽  
2019 ◽  
Vol 11 (43) ◽  
pp. 20461-20466 ◽  
Author(s):  
Hengze Qu ◽  
Shiying Guo ◽  
Wenhan Zhou ◽  
Bo Cai ◽  
Shengli Zhang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Transport Properties ◽  
Density Functional ◽  
Function Method ◽  
Potential Candidate ◽  
Power Devices ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Non Equilibrium Green’S Function

Predicted through the density functional theory coupled with non-equilibrium Green's function method, 2D RhTeCl with promising electronic properties and device performances has the scope of becoming a potential candidate for the future low power devices.

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