Advances and challenges in single-molecule electron transport
Electronic transport properties of single-molecule junctions have been widely measured by
several techniques, including mechanically controllable break junctions, electromigration …
several techniques, including mechanically controllable break junctions, electromigration …
First-principles calculations of charge carrier mobility and conductivity in bulk semiconductors and two-dimensional materials
One of the fundamental properties of semiconductors is their ability to support highly tunable
electric currents in the presence of electric fields or carrier concentration gradients. These …
electric currents in the presence of electric fields or carrier concentration gradients. These …
[HTML][HTML] DFTB+, a software package for efficient approximate density functional theory based atomistic simulations
DFTB+ is a versatile community developed open source software package offering fast and
efficient methods for carrying out atomistic quantum mechanical simulations. By …
efficient methods for carrying out atomistic quantum mechanical simulations. By …
QuantumATK: an integrated platform of electronic and atomic-scale modelling tools
S Smidstrup, T Markussen… - Journal of Physics …, 2019 - iopscience.iop.org
QuantumATK is an integrated set of atomic-scale modelling tools developed since 2003 by
professional software engineers in collaboration with academic researchers. While different …
professional software engineers in collaboration with academic researchers. While different …
Kwant: a software package for quantum transport
Kwant is a Python package for numerical quantum transport calculations. It aims to be a user-
friendly, universal, and high-performance toolbox for the simulation of physical systems of …
friendly, universal, and high-performance toolbox for the simulation of physical systems of …
[HTML][HTML] Improvements on non-equilibrium and transport Green function techniques: The next-generation transiesta
We present novel methods implemented within the non-equilibrium Green function code
(NEGF) transiesta based on density functional theory (DFT). Our flexible, next-generation …
(NEGF) transiesta based on density functional theory (DFT). Our flexible, next-generation …
First-principles Green's-function method for surface calculations: A pseudopotential localized basis set approach
S Smidstrup, D Stradi, J Wellendorff, PA Khomyakov… - Physical Review B, 2017 - APS
We present an efficient implementation of a surface Green's-function method for atomistic
modeling of surfaces within the framework of density functional theory using a …
modeling of surfaces within the framework of density functional theory using a …
A Dirac-semimetal two-dimensional BeN4: Thickness-dependent electronic and optical properties
Motivated by the recent experimental realization of a two-dimensional (2D) BeN 4
monolayer, in this study we investigate the structural, dynamical, electronic, and optical …
monolayer, in this study we investigate the structural, dynamical, electronic, and optical …
A first-principles study of the effects of atom impurities, defects, strain, electric field and layer thickness on the electronic and magnetic properties of the C2N nanosheet
Using the first-principles calculations, we explore the structural and novel electronic/optical
properties of the C 2 N nanosheet. To this goal, we systematically investigate the affect of …
properties of the C 2 N nanosheet. To this goal, we systematically investigate the affect of …
Electro-optical properties of monolayer and bilayer boron-doped C3N: Tunable electronic structure via strain engineering and electric field
In this work, the structural, electronic and optical properties of monolayer and bilayer of
boron doped C3N are investigated by means of density functional theory-based first …
boron doped C3N are investigated by means of density functional theory-based first …