Related papers: Energy Level Alignment at Molecule-Metal Interface…
We propose a simple scheme that describes accurately essential non-equilibrium effects in nanoscale electronics devices using equilibrium transport theory. The scheme, which is based on the alignment and dealignment of the junction…
The role of electron-electron interaction in transport properties of open quantum dots is studied. The self-consistent full quantum mechanical magnetotransport calculations within the Hartree, Density Functional Theory and Thomas-Fermi…
Density functional theory calculations of electronic transport based on local exchange and correlation functionals contain self-interaction errors. These originate from the interaction of an electron with the potential generated by itself…
We develop a stochastic formulation of the optimally-tuned range-separated hybrid density functional theory which enables significant reduction of the computational effort and scaling of the non-local exchange operator at the price of…
The well-known spatial integration schemes in molecular electronic structure theory, immune to cusps and point singularities of some kind at atomic positions, use a set of weighting functions to split the integrand into a sum of…
The precise energy level alignment between a metal electrode and an organic semiconductor is required to reduce contact resistance and enhance the efficiency of organic-semiconductor-based devices. One of the ways is to include interlayers…
The characteristics of molecular electronic devices are critically determined by metal-organic interfaces, which influence the arrangement of the orbital levels that participate in charge transport. Studies on self-assembled monolayers…
The flexibility of common generalized gradient approximation for the exchange-correlation energy is investigated by monitoring the equilibrium volume of transition metals. It is shown that no universal gradient-level approximation yielding…
Using ultra-high quality SiGe/Si/SiGe quantum wells at millikelvin temperatures, we experimentally compare the energy-averaged effective mass, $m$, with that at the Fermi level, $m_F$, and verify that the behaviours of these measured values…
The dependence of the transport properties on the specific location of the Fermi level in molecular electronics devices is studied by using electrodes of different materials. The zero-bias transport properties are shown to depend…
Spurred by the increasing needs in electrochemical energy storage devices, the electrode/electrolyte interface has received a lot of interest in recent years. Molecular dynamics simulations play a proeminent role in this field since they…
An appropriate model Hamiltonian based formalism is proposed for a random adsorbate layer with arbitrary coverage and the ensuing two-dimensional band formation by metallic adsorbates in the monolayer regime. The coherent potential…
This work presents a quantum-limited optomechanical sensing platform for real-time detection and discrimination of chiral molecules, based on a multilayer hybrid plasmonic-mechanical resonator. Leveraging quantum zero-point motion and…
The prediction of cross sections for nuclei far off stability is crucial in the field of nuclear astrophysics. In recent calculations the nuclear level density -- as an important ingredient to the statistical model (Hauser-Feshbach) -- has…
We study a new exchange interaction in which the conduction electrons with pseudo spin $S_c=3/2$ interact with the impurity spin $S_I=1/2$. Due to the overscreening of the impurity spin by higher conduction electron spin, a new non-trivial…
Metallic nano-structures characterised by multiple geometric length scales support low-frequency surface-plasmon modes, which enable strong light localization and field enhancement. We suggest studying such configurations using singular…
Electron transfer at electrode interfaces to molecules in solution or at the electrode surface plays a vital role in numerous technological processes. However, treating these processes requires a unified and accurate treatment of the…
Quantifying charge-state transition energy levels of impurities in semiconductors is critical to understanding and engineering their optoelectronic properties for applications ranging from solar photovoltaics to infrared lasers. While these…
Electronic band structures and the Fermi energy provide essential information for understanding the electronic properties of solids. In semiconductors, the Fermi energy level is determined by the donor and acceptor concentrations. For…
We report on an apparent low-energy nanoscale electronic inhomogeneity in FeSe$_{0.4}$Te$_{0.6}$ due to the distribution of selenium and tellurium atoms revealed through unsupervised machine learning. Through an unsupervised clustering…