scholarly journals Электронный транспорт в модельных квазидвумерных ван-дер-ваальсовых наноустройствах

2021 ◽  
Vol 47 (8) ◽  
pp. 7
Author(s):  
Д.М. Сергеев ◽  
А.Г. Дуйсенова
Keyword(s):  
Molybdenum Disulfide ◽  
Electrical Transport ◽  
Density Functional ◽  
Local Density ◽  
Transmission Spectra ◽  
Current Voltage Characteristic ◽  
Functional Theory ◽  
Current Voltage ◽  
Positive Voltage ◽  
The Density Functional Theory

Within the framework of the density functional theory in the local density approximation and the method of nonequilibrium Green's functions, electron transport in a model nanodevice consisting of a combination of graphene, silicene, and molybdenum disulfide interconnected by van der Waals bonds is investigated. Current-voltage, dI / dV characteristics, and transmission spectra of nanodevices are calculated. It is revealed that the combination of silicene and molybdenum disulfide forms a new nanosystem with metallic properties, which are manifested in its electrical transport characteristics. It is shown that the graphene-MoS2-silicene hybrid nanostructure has rectifying properties due to the formation of a Schottky barrier, and steps of Coulomb origin appear on its current-voltage characteristic at a positive voltage.

scholarly journals Об особенностях электронного транспорта в наноустройстве на основе молекулы, содержащей окислительно-восстановительный центр нитроамина

2020 ◽  
Vol 90 (4) ◽  
pp. 598
Author(s):  
Д.М. Сергеев
Keyword(s):  
Resonant Tunneling ◽  
Density Functional ◽  
Local Density ◽  
Differential Resistance ◽  
Functional Theory ◽  
Green Function Method ◽  
Voltage Range ◽  
Current Voltage ◽  
The Density Functional Theory ◽  
Nonequilibrium Green Function

Within the framework of the density functional theory in the local density approximation and the nonequilibrium Green function method (DFT + NEGF), electron transport was studied in a nanodevice consisting of a 2'-amino-4-ethynylphenyl-4'-ethynylphenyl-5'-nitro-1-benzenethiol molecule placed between gold electrodes. Current-voltage, dI/dV-characteristics, transmission spectrum and electron density of a nanodevice are calculated. It is shown that the current-voltage characteristic of the considered nanodevice in the voltage range of -0.8÷0.9 V acquires an N-shape and appears on it a section with negative differential resistance due to resonant tunneling of quasiparticles. The same changes are observed on the dI/dV-characteristic. The results obtained may be useful for calculating new promising electronic switching devices.

Effects of different tailoring graphene electrodes on the rectification and negative differential resistance of molecular devices

2018 ◽  
Vol 32 (29) ◽  
pp. 1850323
Author(s):  
Ting Ting Zhang ◽  
Cai Juan Xia ◽  
Bo Qun Zhang ◽  
Xiao Feng Lu ◽  
Yang Liu ◽  
...  
Keyword(s):  
Electronic Transport ◽  
Negative Differential Resistance ◽  
Density Functional ◽  
Graphene Nanoribbons ◽  
Differential Resistance ◽  
Voltage Characteristic ◽  
Molecular Devices ◽  
Current Voltage Characteristic ◽  
Functional Theory ◽  
Current Voltage

The electronic transport properties of oligo p-phenylenevinylene (OPV) molecule sandwiched with symmetrical or asymmetric tailoring graphene nanoribbons (GNRs) electrodes are investigated by nonequilibrium Green’s function in combination with density functional theory. The results show that different tailored GNRs electrodes can modulate the current–voltage characteristic of molecular devices. The rectifying behavior can be observed with respect to electrodes, and the maximum rectification ratio can reach to 14.2 in the asymmetric AC–ZZ GNRs and ZZ–AC–ZZ GNRs electrodes system. In addition, the obvious negative differential resistance can be observed in the symmetrical AC-ZZ GNRs system.

Effect of the vacancy on the electrical transport properties of boron nitride nanosheets

2021 ◽  
Author(s):  
Reza Sadeghi ◽  
Mojtaba Yaghobi ◽  
Mohammad Reza Niazian ◽  
Mohammad ali Ramzanpour
Keyword(s):  
Electrical Transport ◽  
Density Functional ◽  
Vacancy Defect ◽  
Defect Engineering ◽  
Electrical Transport Properties ◽  
Functional Theory ◽  
Crystalline Materials ◽  
The Density Functional Theory ◽  
Left And Right ◽  
Non Equilibrium Green’S Function

Abstract Vacancies occur naturally in all crystalline materials. A vacancy is a point defect in a crystal in which an atom is removed at one of the lattice sites. The defect could be imported during the synthesis of the material or be added by defect engineering. In this paper by employing the density functional theory as well as the non-equilibrium Green’s function approach, the structure and electronic properties of the perfect and defected BN nanosheet would be obtained and compared. Besides, the influence of the vacancy defect position is evaluated. For this purpose, the defect is considered at the center, left, and right hand sides of the nanosheet. It is seen that the electric current changes by changing the position of the vacancy defect, which is related to the electronic structures of BN nanosheets. In addition, the transmission and conductance for BN nanosheets with vacancy continuously change by changing the bias voltage. The obtained results can benefit the design and implementation of BN nanosheets in nanoelectronic systems and devices.

Ab Initio Study the Transport Properties of Alumium-Phosphorus Dopped Si Atomic Nanowire

2011 ◽  
Vol 391-392 ◽  
pp. 1128-1131
Author(s):  
You Lin Peng ◽  
Yan Hong Zhou ◽  
Li Li Zhou
Keyword(s):  
Transport Properties ◽  
Silicon Atom ◽  
Density Functional ◽  
First Principles Calculation ◽  
Functional Theory ◽  
Pure Silicon ◽  
The Third ◽  
Current Voltage ◽  
The Density Functional Theory ◽  
The Wire

We perform first-principles calculation of the transport properties of alumium-phosphorus dopped Si atomic nanowire coupled to two Al(100) nanoscale electrodes using the non-equilibrium Green formalism combined with the density-functional theory. In particular, the alumium-phosphorus dopped silicon wire with seven atoms sandwiched between the Al(100) electrodes is considered. It is found that the transport properties are sensitive to the dopping position of the alumium and the phosphorus on the silicon wire. The equilibrium conductance of the pure silicon wire is rather big, close to 3 G0, Three eigenchannels which contribute to the equilibrium conductance are fully open. All cases of the alumium-phosphorus dopping reduce the conductivity of the pure silicon wire. In particular, the conductance of the wire decreases to 0.7 G0 when a phosphorus substitutes the third silicon atom and a alumium substitutes the sixed silicon atom. The current-voltage(I-V) curves of these cases vary dramatically. The current across the wire with a phosphorus substitutes the third silicon atom and a alumium substitutes the sixed silicon atom is rather smaller than the that across the pure silicon. A detailed analysis of the transmission coefficient of the eigenchannels, the projected density of states are made to reveal the mechanism of the differences.

scholarly journals First-Principles Determination of the Polarizabilities of Carbon Tubules as a Function of Length

1994 ◽  
Vol 349 ◽  
Author(s):  
Andrew A. Quong ◽  
Mark R. Pederson
Keyword(s):  
First Principles ◽  
Density Functional ◽  
Valence Electron ◽  
Local Density ◽  
Density Approximation ◽  
Functional Theory ◽  
Size Dependent ◽  
The Density Functional Theory ◽  
Linear And Nonlinear

ABSTRACTWe use the local-density-approximation to the density-functional theory to determine the axial polarizabilities of fullerene tubules as a function of length and winding topologies. Specifically, we present linear polarizabilities for tubules of composition C12H24, C36H24, C40H20 and C60H24. The size-dependent variation in the dipole-coupled gaps between pairs of occupied and unoccupied levels leads to enhancements in the polarizability per valence electron as the length of the tubule increases. The results are compared to recent densityfunctional based calculations of the linear and nonlinear polarizabilities for fullerene and benzene molecules.

FIRST-PRINCIPLES STUDIES ON THE ELECTRONIC STRUCTURE OF LuPd2Si2

2009 ◽  
Vol 23 (32) ◽  
pp. 5929-5934 ◽  
Author(s):  
T. JEONG
Keyword(s):  
Band Structure ◽  
First Principles ◽  
Density Functional ◽  
Electronic Band Structure ◽  
Local Density ◽  
Spin Orbit Coupling ◽  
Electronic Band ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Structure Scheme

The electronic band structure of LuPd 2 Si 2 was studied based on the density functional theory within local density approximation and fully relativistic schemes. The Lu 4f states are completely filled and have flat bands around -5.0 eV. The fully relativistic band structure scheme shows that spin–orbit coupling splits the 4f states into two manifolds, the 4f7/2 and the 4f5/2 multiplet.

ELECTRONIC AND DYNAMICAL PROPERTIES OF MgB2 AND RELATED COMPOUNDS

2002 ◽  
Vol 16 (11n12) ◽  
pp. 1563-1569 ◽  
Author(s):  
G. PROFETA ◽  
A. CONTINENZA ◽  
F. BERNARDINI ◽  
G. SATTA ◽  
S. MASSIDDA
Keyword(s):  
Density Functional Theory ◽  
Local Density Approximation ◽  
Density Functional ◽  
Local Density ◽  
Density Approximation ◽  
Superconducting Properties ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Dynamical Properties ◽  
Related Compounds

We report a detailed study of the electronic and dynamical properties of MgB2 , BeB2 and of the AlMgB4 superlattice, within the local density approximation to the density functional theory. On the basis of our results we discuss the superconducting properties of these systems, and point to the high T c in MgB2 as a fortunate combination of events.

Quadrupole polarizabilities and Sternheimer antishielding factors in the density functional theory

1982 ◽  
Vol 60 (2) ◽  
pp. 210-221 ◽  
Author(s):  
M. J. Stott ◽  
E. Zaremba ◽  
D. Zobin
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Correlation Energy ◽  
Local Density ◽  
Closed Shell ◽  
Energy Functional ◽  
Functional Theory ◽  
Hartree Fock ◽  
Shielding Factor ◽  
The Density Functional Theory

The quadrupole polarizability and Sternheimer antishielding factor have been calculated for selected closed-shell atoms and ions using the density functional theory. In most cases, the results agree favourably with coupled Hartree–Fock calculations. However, for atoms with valence (d-shells the local density approximation used in the calculations is found to be inadequate. Our results suggest that refinements to the exchange-correlation energy functional are required in order to obtain accurate values for the polarizability and shielding factor of (d-shell atoms within a density functional approach.

scholarly journals Transport properties of the lateral multilayer/monolayer PtSe2 diode

2021 ◽  
Author(s):  
F. zandvakili ◽  
M. Berahman
Keyword(s):  
Density Functional Theory ◽  
Green Function ◽  
Density Functional ◽  
Reverse Bias ◽  
Forward Bias ◽  
Voltage Characteristic ◽  
Density Of State ◽  
Current Voltage Characteristic ◽  
Functional Theory ◽  
Current Voltage

Abstract A heterostructure of trilayer/monolayer platinum diselenide has been introduced and further studied. Applying the non-equilibrium green function tuned with density functional theory, it has been shown that such a junction forms a diode structure. The current voltage characteristic shows proper diode characteristics in nanoscale. Using the transmission spectrum and projected density of state, we have demonstrated that in forward bias, the conduction band and the valence band are aligned. Therefore, the possibility of tunneling enhances and this leads to the increase of current while in reverse bias such a possibility does not exist. We have also investigated the atoms of the junction and have identified the effective ones in the transmission.

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