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.

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.

First Principles Study on Structural and Electronic Properties of LiFeSO4OH Cathode Material for Lithium Ion Batteries

2014 ◽  
Vol 510 ◽  
pp. 33-38 ◽  
Author(s):  
F.W. Badrudin ◽  
M.S.A. Rasiman ◽  
M.F.M. Taib ◽  
N.H. Hussin ◽  
O.H. Hassan ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Cathode Material ◽  
Electronic Properties ◽  
First Principles ◽  
Density Functional ◽  
Electronic Conductivity ◽  
Lithium Ion ◽  
Density Of State ◽  
Functional Theory ◽  
Structural And Electronic Properties

Structural and electronic properties of a new fluorine-free cathode material of polyanionichydroxysulfates, LiFeSO4OH withcaminitestructure are studied using first principles density functional theory. From the calculated result, it reveals that antiferromagnetic configuration is more stable compared to ferromagnetic and non-magnetic configuration. Meanwhile, the density of state calculation divulges that this material exhibited large d-d type of band gap and would behave as a Mott-Hubbard insulator. Thus, this behaviour can lead to poor electronic conductivity.

First Principles Studies on Structural, Electronic and Optical Properties of SnO2

2014 ◽  
Vol 900 ◽  
pp. 203-208 ◽  
Author(s):  
Ting Ting Shao ◽  
Fu Chun Zhang ◽  
Wei Hu Zhang
Keyword(s):  
Experimental Data ◽  
Density Functional Theory ◽  
Optical Properties ◽  
Plane Wave ◽  
Qualitative Analysis ◽  
First Principles ◽  
Density Functional ◽  
Density Of State ◽  
Functional Theory ◽  
Electronic And Optical Properties

The structural, electronic, and optical properties of rutile-type SnO2 are studied by plane-wave pseudopotential density functional theory (DFT) with GGA, LDA, B3LYP and PBE0 respectively. The computing results show that the band gap getting from PBE0 and B3LYP is much more consistent with the available experimental data than that from GGA and LDA, no matter what the latter use ultra-soft pseudopotential or norm conserving pseudopotential. However, the density of state, real part and imaginary part of dielectric function calculating from every type is basically similar in qualitative analysis.

An Ab Initio Study on Negative Differential Resistance in Pyrrole Trimer Molecular Device

2010 ◽  
Vol 152-153 ◽  
pp. 931-934
Author(s):  
Cai Juan Xia ◽  
Han Chen Liu ◽  
Qiu Ping Wang
Keyword(s):  
Electronic Transport ◽  
First Principles ◽  
Negative Differential Resistance ◽  
Density Functional ◽  
Differential Resistance ◽  
Resonance Peak ◽  
Molecular Device ◽  
Transmission Resonance ◽  
Functional Theory ◽  
Theoretical Results

The electronic transport properties of pyrrole trimer sandwiched between two electrodes are investigated by using nonequilibrium Green’s function formalism combined first-principles density functional theory. Theoretical results show that the system manifests negative differential resistance (NDR) behavior. A detailed analysis of the origin of negative differential resistance has been given by observing the shift in transmission resonance peak across the bias window with varying bias voltage.

Cs ADSORPTION ON GaAS(001) As-RICH β2 (2×4) AND Ga-RICH (4×2) RECONSTRUCTION PHASES: A FIRST-PRINCIPLES RESEARCH

2020 ◽  
pp. 2150007
Author(s):  
XIAOHUA YU ◽  
HUIXIA SUN ◽  
GUIRONG SHAO
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Dipole Moment ◽  
Plane Wave ◽  
First Principles ◽  
Density Functional ◽  
Density Of State ◽  
Functional Theory ◽  
Text Reconstruction ◽  
The Stability

Using plane-wave ultrasoft pseudopotential method based on first-principles density functional theory (DFT), the adsorption of Cs atom on As-rich GaAs(001)[Formula: see text]([Formula: see text]) reconstruction phase and Ga-rich GaAs(001)([Formula: see text]) reconstruction phase are investigated. The adsorption energy, work function, dipole moment, ionicity, band structure and density of state (DOS) of Cs adsorbed GaAs [Formula: see text]([Formula: see text]) and ([Formula: see text]) models are calculated. The stability and electronic structure of Cs adsorbed GaAs [Formula: see text]([Formula: see text]) and ([Formula: see text]) models are compared. Result shows that [Formula: see text]([Formula: see text]) phase is stable than the ([Formula: see text]) phase and after that Cs adsorption [Formula: see text]([Formula: see text]) phase is more beneficial for photoemission.

scholarly journals Electronic and transport properties of zigzag phosphorene nanoribbons with nonmetallic atom terminations

RSC Advances ◽  
2020 ◽  
Vol 10 (3) ◽  
pp. 1400-1409 ◽  
Author(s):  
L. Sun ◽  
Z. H. Zhang ◽  
H. Wang ◽  
M. Li
Keyword(s):  
Density Functional Theory ◽  
Transport Properties ◽  
Electronic Properties ◽  
Green's Function ◽  
First Principles ◽  
Density Functional ◽  
Functional Theory ◽  
Non Equilibrium Green’S Function ◽  
Non Equilibrium ◽  
First Principles Method

Using the first-principles method based on density-functional theory and non-equilibrium Green's function, the electronic properties of zigzag ZPNRs terminated with NM atoms, as well as a pristine case, were studied systematically.

Influence of spatial distribution of molecule on the switching behavior: A first-principles study

2018 ◽  
Vol 17 (06) ◽  
pp. 1850038 ◽  
Author(s):  
Jingjuan Yang ◽  
Xiaoxiao Han ◽  
Peipei Yuan ◽  
Baoan Bian ◽  
Bin Liao
Keyword(s):  
Spatial Distribution ◽  
Electronic Transport ◽  
First Principles ◽  
Negative Differential Resistance ◽  
Differential Resistance ◽  
Switching Behavior ◽  
Spatial Distributions ◽  
Transmission Spectra ◽  
First Principles Calculations ◽  
Negative Differential Resistance Effect

We perform first-principles calculations to investigate the electronic transport properties of chalcone and flavanone molecules sandwiched between graphene electrodes. These two molecules can be reversibly converted between open and closed states induced by pH, and the significant switching behaviors are observed. The currents and switching ratios are influenced by rotating molecules around the [Formula: see text] axis, which are discussed by the transmission eigenstates, electrostatic potential distributions and transmission spectra. The observed negative differential resistance effect is explained in chalcone configuration. The results suggest that spatial distributions of molecules will influence the performance of devices, indicating a potential application in future molecular circuits.

First-Principles and Quantum Transport Studies of Metal-Graphene End Contacts

2010 ◽  
Vol 1259 ◽  
Author(s):  
Kyeongjae Cho ◽  
Cheng Gong ◽  
Geunsik Lee ◽  
Weichao Wang ◽  
Bin Shan ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Quantum Transport ◽  
First Principles ◽  
Density Functional ◽  
Chemical Potential ◽  
Contact Structures ◽  
First Principles Calculations ◽  
Functional Theory ◽  
Transport Studies ◽  
Non Equilibrium Green’S Function

AbstractMetal-graphene contact is of critical significance in graphene-based nanoelectronics. There are two possible metal-graphene contact geometries: side-contact and end-contact. In this paper, we apply first-principles calculations to study metal-graphene end-contact for these three commonly used electrode metals (Ni, Pd and Ti) and find that they have distinctive stable end-contact geometries with graphene. Transport properties of these metal-graphene-metal (M-G-M) end-contact structures are investigated by density functional theory non-equilibrium Green’s function (DFT-NEGF) algorithm. The Transmission as a function of chemical potential (E-EF) shows asymmetric curves relative to the Fermi level. Transmission curves of Ni-G-Ni and Ti-G-Ti contact structures indicate that bulk graphene sheet is n-doped by Ni and Ti electrodes, but that of Pd-G-Pd shows p-doping of graphene by Pd electrode. The contact behaviors of these electrodes are consistent with experimental observations.

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