Electron Transport in Atomistic Nanojunctions from Density Functional Theory in Scattering Approaches

2016 ◽  
pp. 367-410 ◽  
Keyword(s):  
Density Functional Theory ◽  
Electron Transport ◽  
Density Functional ◽  
Functional Theory

Strain modulation on spin transport properties of PTB junction with MoC2 electrodes

2021 ◽  
Author(s):  
Yaoxing Sun ◽  
Bei Zhang ◽  
shidong zhang ◽  
Dan Zhang ◽  
Jiwei Dong ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electron Transport ◽  
Transport Properties ◽  
Density Functional ◽  
Spin Transport ◽  
Functional Theory ◽  
Spintronic Devices ◽  
Spin Polarized ◽  
Electron Transport Properties ◽  
Strain Modulation

Based on MoC2 nanoribbons and poly-(terphenylene-butadiynylene) (PTB) molecules, we designed MoC2-PTB molecular spintronic devices and investigated their spin-dependent electron transport properties by using spin-polarized density functional theory and non-equilibrium Green's...

Optical fingerprints and electron transport properties of DNA bases adsorbed on monolayer MoS2

RSC Advances ◽  
2016 ◽  
Vol 6 (65) ◽  
pp. 60223-60230 ◽  
Author(s):  
Munish Sharma ◽  
Ashok Kumar ◽  
P. K. Ahluwalia
Keyword(s):  
Density Functional Theory ◽  
Electron Transport ◽  
Transport Properties ◽  
Density Functional ◽  
Dna Bases ◽  
Monolayer Mos2 ◽  
Functional Theory ◽  
Electron Transport Properties

Electronic, optical and transport properties of DNA nucleobase adsorbed on monolayer MoS2 has been investigated using density functional theory.

scholarly journals Numerical Solution of 3D Poisson-Nernst-Planck Equations Coupled with Classical Density Functional Theory for Modeling Ion and Electron Transport in a Confined Environment

2014 ◽  
Vol 16 (5) ◽  
pp. 1298-1322 ◽  
Author(s):  
Da Meng ◽  
Bin Zheng ◽  
Guang Lin ◽  
Maria L. Sushko
Keyword(s):  
Density Functional Theory ◽  
Electron Transport ◽  
Density Functional ◽  
Fourier Transforms ◽  
Numerical Algorithms ◽  
Delta Function ◽  
Functional Theory ◽  
Dirac Delta ◽  
Chemical Potentials ◽  
Grid Points

AbstractWe have developed efficient numerical algorithms for solving 3D steady-state Poisson-Nernst-Planck (PNP) equations with excess chemical potentials described by the classical density functional theory (cDFT). The coupled PNP equations are discretized by a finite difference scheme and solved iteratively using the Gummel method with relaxation. The Nernst-Planck equations are transformed into Laplace equations through the Slotboom transformation. Then, the algebraic multigrid method is applied to efficiently solve the Poisson equation and the transformed Nernst-Planck equations. A novel strategy for calculating excess chemical potentials through fast Fourier transforms is proposed, which reduces computational complexity from O(N2) to O(NlogN), where N is the number of grid points. Integrals involving the Dirac delta function are evaluated directly by coordinate transformation, which yields more accurate results compared to applying numerical quadrature to an approximated delta function. Numerical results for ion and electron transport in solid electrolyte for lithiumion (Li-ion) batteries are shown to be in good agreement with the experimental data and the results from previous studies.

Electronic stability and electron transport properties of atomic wires anchored on the MoS2 monolayer

2014 ◽  
Vol 16 (37) ◽  
pp. 20157-20163 ◽  
Author(s):  
Ashok Kumar ◽  
Douglas Banyai ◽  
P. K. Ahluwalia ◽  
Ravindra Pandey ◽  
Shashi P. Karna
Keyword(s):  
Density Functional Theory ◽  
Electron Transport ◽  
Transport Properties ◽  
Density Functional ◽  
Functional Theory ◽  
Atomic Wires ◽  
Mos2 Monolayer ◽  
The Density Functional Theory ◽  
Electron Transport Properties ◽  
The Stability

The stability, electronic structure, and electron transport properties of metallic monoatomic wires anchored on the MoS2 monolayer are investigated within the density functional theory.

scholarly journals Defect processes in F and Cl doped anatase TiO2

2019 ◽  
Vol 9 (1) ◽  
Author(s):  
Petros-Panagis Filippatos ◽  
Nikolaos Kelaidis ◽  
Maria Vasilopoulou ◽  
Dimitris Davazoglou ◽  
Nektarios N. Lathiotakis ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Photocatalytic Activity ◽  
Electron Transport ◽  
Transition Metal Oxides ◽  
Density Functional ◽  
Defect Engineering ◽  
Functional Theory ◽  
Spin Polarized ◽  
Engineering Strategy ◽  
Complete Investigation

AbstractTitanium dioxide represents one of the most widely studied transition metal oxides due to its high chemical stability, non-toxicity, abundance, electron transport capability in many classes of optoelectronic devices and excellent photocatalytic properties. Nevertheless, the wide bang gap of pristine oxide reduces its electron transport ability and photocatalytic activity. Doping with halides and other elements has been proven an efficient defect engineering strategy in order to reduce the band gap and maximize the photocatalytic activity. In the present study, we apply Density Functional Theory to investigate the influence of fluorine and chlorine doping on the electronic properties of TiO2. Furthermore, we present a complete investigation of spin polarized density functional theory of the (001) surface doped with F and Cl in order to elaborate changes in the electronic structure and compare them with the bulk TiO2.

Sign in / Sign up

Export Citation Format

Share Document