scholarly journals Effect of SW defect on structural and transport properties of silicene nanoribbons

2015 ◽  
Vol 29 (09) ◽  
pp. 1550061 ◽  
Author(s):  
Dace Zha ◽  
Changpeng Chen ◽  
Jinping Wu ◽  
Manman Wang
Keyword(s):  
Transport Properties ◽  
Density Functional ◽  
Differential Resistance ◽  
Function Technique ◽  
Transmission Spectra ◽  
Functional Theory ◽  
Voltage Range ◽  
Theoretical Investigations ◽  
Self Consistent ◽  
Silicene Nanoribbons

Using density functional theory and nonequilibrium Green's function technique, we performed theoretical investigations on the structural and transport properties of zigzag silicene nanoribbons (SiNRs) with Stone–Wales (SW) defect. The calculated formation energy is significantly lower than that of graphene and silicene, which implies the high stability of such defect in SiNRs. Negative differential resistance (NDR) can be observed within certain bias voltage range in both perfect and SW-defected SiNRs. In order to elucidate the mechanism, the NDR behavior, the transmission spectra and molecular projected self-consistent Hamiltonian (MPSH) states are discussed in details.

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.

An ab initio study on the transport characteristics of Si2C2 clusters

2020 ◽  
Vol 98 (1) ◽  
pp. 11-15 ◽  
Author(s):  
Wei Hu ◽  
Qinglin Wang ◽  
Qinghua Zhou ◽  
Wenhua Liu ◽  
Yan Liang ◽  
...  
Keyword(s):  
Transport Properties ◽  
Density Functional ◽  
Central Area ◽  
Differential Resistance ◽  
Switching Behavior ◽  
Contact Structures ◽  
Functional Theory ◽  
Molecular Switching ◽  
Resonant Transmission ◽  
Non Equilibrium Green’S Function

We have studied the transport properties of three different contact structures in Si2C2 clusters by using the first principles based on density functional theory (DFT) and non-equilibrium Green’s function (NEGF) in this paper. Both M1 and M2 show excellent transport properties and a weak negative differential resistance (NDR) phenomenon appears due to greater transferring charge between the central area and the electrodes. The intermediate barrier of M3 is very large, and the electrons are difficult to transmit. However, it also shows good conductivity after we add sulfur (S) atoms at both ends of the molecule. Through the molecular projected self-consistent Hamiltonian (MPSH) analysis, the molecular orbital is expanded with the addition of S atoms, thus showing good conductivity. With the addition of the bias, the conductance of Si2C2 clusters at the Fermi level is reduced due to the drift of the energy level. It is interesting to note that there is a high resonant transmission peak at −1.14 eV under 2 V bias of the M3 system, which shows a molecular switching behavior.

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.

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.

Electronic structure of higher acenes and polyacene: The perspective developed by theoretical analyses

2010 ◽  
Vol 82 (4) ◽  
pp. 905-915 ◽  
Author(s):  
Holger F. Bettinger
Keyword(s):  
Electronic Structure ◽  
Density Functional ◽  
Functional Theory ◽  
Complete Active Space ◽  
Consistent Field ◽  
Theoretical Investigations ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Computational Analyses ◽  
Theoretical Analyses

The hypothetical polymer obtained by linear annelation of benzene units, polyacene (PAC) (C4H2)n, has received considerable attention over the last 50 years. This interest is due to the unusual electronic structure that is assumed to result in usual physical properties. The review summarizes the theoretical investigations of PAC research. The most recent computational analyses available in the literature are based on density functional theory (DFT) for PAC and on the complete active space self-consistent field (CASSCF) method for oligoacenes and suggest an undistorted symmetrical structure with an antiferromagnetic (AFM) coupling of electrons.

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.

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.

scholarly journals Electronic Transport Properties of Doped C28 Fullerene

2014 ◽  
Vol 2014 ◽  
pp. 1-7 ◽  
Author(s):  
Akshu Pahuja ◽  
Sunita Srivastava
Keyword(s):  
Density Functional Theory ◽  
Transport Properties ◽  
Electronic Transport ◽  
First Principles ◽  
Density Functional ◽  
Energy Levels ◽  
Gold Surfaces ◽  
Functional Theory ◽  
Self Consistent ◽  
Endohedral Doping

Endohedral doping of small fullerenes like C28 affects their electronic structure and increases their stability. The transport properties of Li@C28 sandwiched between two gold surfaces have been calculated using first-principles density functional theory and nonequilibrium Green’s function formalism. The transmission curves, IV characteristics, and molecular projected self-consistent Hamiltonian eigenstates of both pristine and doped molecule are computed. The current across the junction is found to decrease upon Li encapsulation, which can be attributed to change in alignment of molecular energy levels with bias voltage.

Rectification in zigzag graphene/BN nanoribbon heterojunction

2018 ◽  
Vol 32 (32) ◽  
pp. 1850395
Author(s):  
Baoan Bian ◽  
Jingjuan Yang ◽  
Xiaoxiao Han ◽  
Peipei Yuan ◽  
Yuqiang Ding
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Negative Differential Resistance ◽  
Density Functional ◽  
Differential Resistance ◽  
Transmission Spectra ◽  
Density Of State ◽  
Functional Theory ◽  
Negative Differential Resistance Effect ◽  
Non Equilibrium Green’S Function

We investigate the effect of changed BN nanoribbon on the rectifying behavior in zigzag graphene/BN nanoribbon heterojunction using first principles based on non-equilibrium Green’s function and density functional theory. The increased BN length in the scattering region reduces the rectifying performance of the device, and the maximum rectifying ratio is [Formula: see text] in the heterojunction. We discuss the different rectifying characteristics for the designed models by calculating the transmission spectra at different biases. The rectifying phenomenon is further investigated by the projected density of state of device. Furthermore, we explain the observed negative differential resistance effect by the transmission spectra and transmission eigenstates. The results suggest that the zigzag graphene/BN nanoribbon heterojunction leads to the asymmetric current, causing the rectifying phenomenon, and the BN length in the scattering region can modulate the rectifying performance of zigzag graphene/BN nanoribbon heterojunction.

Theoretical Investigation on the Electron Transport through Single Alkandithiol Molecules under Different Compression

2010 ◽  
Vol 663-665 ◽  
pp. 604-607
Author(s):  
Jin Huan Yao ◽  
Ning Li ◽  
Jian Rong Xiao ◽  
Yan Wei Li
Keyword(s):  
Density Functional Theory ◽  
Electron Transport ◽  
Theoretical Investigation ◽  
Electronic Structures ◽  
Density Functional ◽  
Function Technique ◽  
Transmission Spectra ◽  
Functional Theory ◽  
Transport Behavior ◽  
High Bias

The influence of molecular compression on the electron transport through single alkandithiol molecules sandwiched between two gold (111) electrodes has been studied by nonequilibrium Green’s function technique combined with density functional theory. The results showed that the molecular compression may increase the molecular current under low bias while decrease the molecular current under high bias. The mechanism of the effect of molecular compression on the electron transport behavior has been discussed in terms of electronic structures and transmission spectra.

Sign in / Sign up

Export Citation Format

Share Document