scholarly journals Theoretical studies of optoelectronic, magnetization and heat transport properties of conductive metal adatoms adsorbed on edge chlorinated nanographenes

RSC Advances ◽  
2018 ◽  
Vol 8 (32) ◽  
pp. 17723-17731
Author(s):  
Ruby Srivastava
Keyword(s):  
Density Functional Theory ◽  
Transport Properties ◽  
Quantum Transport ◽  
Electronic Structures ◽  
Density Functional ◽  
Basis Functions ◽  
Theoretical Studies ◽  
Functional Theory ◽  
Heat Transport Properties ◽  
Plane Wave Basis Functions

The electronic structures, magnetization and quantum transport properties of edge chlorinated nanographenes functionalized with conductive metal adatoms have been investigated by means of density functional theory with plane wave basis functions.

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.

BN-decorated graphene nanoflakes with tunable opto-electronic and charge transport properties

2014 ◽  
Vol 2 (16) ◽  
pp. 2918-2928 ◽  
Author(s):  
Somananda Sanyal ◽  
Arun K. Manna ◽  
Swapan K. Pati
Keyword(s):  
Density Functional Theory ◽  
Charge Transport ◽  
Transport Properties ◽  
First Principles ◽  
Electronic Structures ◽  
Density Functional ◽  
Intrinsic Properties ◽  
Functional Theory ◽  
Graphene Nanoflakes ◽  
Boron Nitrogen

The electronic structures, optical and charge transport properties of various boron–nitrogen (BN) substituted hexagonal graphene nanoflakes (h-GNFs) are investigated with the aim of tailoring the intrinsic properties of pristine h-GNFs using first-principles density functional theory.

scholarly journals The electronic and transport properties of (VBz)n@CNT and (VBz)n@BNNT nanocables

2015 ◽  
Vol 3 (16) ◽  
pp. 4039-4049 ◽  
Author(s):  
Xiu Yan Liang ◽  
Guiling Zhang ◽  
Peng Sun ◽  
Yan Shang ◽  
Zhao-Di Yang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Carbon Nanotube ◽  
Boron Nitride ◽  
Transport Properties ◽  
Electronic Structures ◽  
Density Functional ◽  
Boron Nitride Nanotube ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Non Equilibrium Green’S Function

The electronic structures and transport properties of prototype carbon nanotube (CNT) (10,10) and boron–nitride nanotube (BNNT) (10,10) nanocables, including (VBz)n@CNT and (VBz)n@BNNT (where Bz = C6H6), are investigated using the density functional theory (DFT) and the non-equilibrium Green's function (NEGF) methods.

Theoretical studies on the oxidation states and electronic structures of actinide-borides: AnB12 (An = Th–Cm) clusters

2018 ◽  
Vol 20 (37) ◽  
pp. 23856-23863 ◽  
Author(s):  
Shu-Xian Hu ◽  
Mingyang Chen ◽  
Bingyun Ao
Keyword(s):  
Density Functional Theory ◽  
Oxidation State ◽  
Electronic Structures ◽  
Density Functional ◽  
Oxidation States ◽  
Theoretical Studies ◽  
Functional Theory ◽  
Actinide Series ◽  
Metal Doped ◽  
Half Sandwich

The electronic structures of actinide metal doped half sandwich AnB12 (An = Th to Cm) clusters are explored and characterized using relativistic density functional theory. The trend of oxidation state across the actinide series in AnB12 exhibits two turning points, +V in Pa and +II in Am.

Electronic and transport properties of PSi@MoS2 nanocables

2016 ◽  
Vol 18 (6) ◽  
pp. 4333-4344
Author(s):  
Cuicui Sun ◽  
Guiling Zhang ◽  
Yan Shang ◽  
Zhao-Di Yang ◽  
Xiaojun Sun
Keyword(s):  
Density Functional Theory ◽  
Green’S Function ◽  
Transport Properties ◽  
Green's Function ◽  
Electronic Structures ◽  
Density Functional ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Non Equilibrium Green’S Function ◽  
Non Equilibrium

Electronic structures and transport properties of prototype MoS2 nanotube (15, 0) nanocables, including undoped PSi@MoS2 and B- and P-doped PSi@MoS2 (where PSi refers to polysilane), are investigated using the density functional theory (DFT) and the non-equilibrium Green's function (NEGF) methods.

scholarly journals Effect of Twisting and Stretching on Magneto Resistance and Spin Filtration in CNTs

2017 ◽  
Author(s):  
Anil Kumar Singh ◽  
Sudhanshu Choudhary
Keyword(s):  
Density Functional Theory ◽  
Carbon Nanotube ◽  
Transport Properties ◽  
Quantum Transport ◽  
Density Functional ◽  
Spin Transport ◽  
Functional Theory ◽  
Higher Spin ◽  
High Bias ◽  
Magneto Resistance

Spin dependent quantum transport properties in twisted carbon nanotube and stretched carbon nanotube are calculated using density functional theory (DFT) and non-equilibrium green’s function (NEGF) formulation. Twisting and stretching have no effect on spin transport in CNTs at low bias voltages. However, at high bias voltages the effects are significant. Stretching restricts any spin-up current in antiparallel configuration (APC) which results in higher magneto resistance (MR). Twisting allows spin-up current almost equivalent to the pristine CNT case resulting in lower MR. High spin filtration is observed in PC and APC for pristine, stretched and twisted structures at all applied voltages. In APC, at low voltages spin filtration in stretched CNT is higher than in pristine and twisted ones with pristine giving higher spin filtration than twisted CNT.

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.

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