Related papers: Redox chemistry meets semiconductor defect physics
We study effects of electron-electron interactions on the steady-state characteristics of a hexagonal molecular ring in a magnetic field, as a model for a benzene molecular junction. The system is driven out of equilibrium by applying a…
The formation of charge-density-wave order in Dirac fermion systems via electron-phonon coupling represents a significant topic in condensed matter physics. In this work, we investigate this phenomenon within the Holstein model on the…
The relationship between charge and structure dictates the properties of electrochemical systems. For example, reversible Na-ion intercalation - a low-cost alternative to Li-ion technology - often induces detrimental structural phase…
Redox molecular junctions are molecular conduction junctions that involve more than one oxidation state of the molecular bridge. This property is derived from the ability of the molecule to transiently localize transmitting electrons,…
Franz-Keldysh effect is expressed in the smearing of the absorption edge in semiconductors under high electric fields. While Franz and Keldysh considered a limited case of externally applied uniform electric field, the same effect may be…
The ground state phase diagram of the half-filled one-dimensional Holstein-Hubbard model contains a charge-density-wave (CDW) phase, driven by the electron-phonon (e-ph) coupling, and a spin-density-wave (SDW) phase, driven by the on-site…
The bandstructure of the zinc-blende phase of AlN, GaN, InN is calculated employing the exact-exchange (EXX) Kohn-Sham density-functional theory and a pseudopotential plane-wave approach. The cation semicore d electrons are treated both as…
The interplay between electron-electron correlations and disorder has been a central theme of condensed matter physics over the last several decades, with particular interest in the possibility that interactions might cause delocalization…
Hybrid superconductor-semiconductor devices are currently one of the most promising platforms for realizing Majorana zero modes. Their topological properties are controlled by the band alignment of the two materials, as well as the…
A detailed and systematic density-functional theory (DFT) study of a series of early transition-metal carbides (TMC's) in the NaCl structure is presented. The focus is on the trends in the electronic structure and nature of bonding, which…
In this work we present and discuss theoretical models of redox molecular junctions that account for recent observations of nonlinear charge transport phenomena, such as hysteresis and hysteretic negative differential resistance (NDR). A…
We study the effects of dissipation on electron transport in a semiconductor superlattice with an applied bias voltage and a magnetic field that is tilted relative to the superlattice axis.In previous work, we showed that although the…
The electronic structure of semiconducting 2D materials such as transition metal dichalcogenides (TMDs) is known to be tunable by its environment, from simple external fields applied with electrical contacts up to complex van der Waals…
We study the electronic band structure and optical response of a hybrid model, a $\alpha-\mathcal{T}_3$ model featuring a $\sqrt{3}\times\sqrt{3}$ Kekul\'e pattern modulation. Such a hybrid system may result from the depositing of adatoms…
Theoretical descriptions of the spectrum of electronic excitations in real metals have not yet reached a fully predictive, "first-principles" stage. In this paper we begin by presenting brief highlights of recent progress made in the…
The electronic structure of small Hubbard molecules coupled between two non-interacting semi-infinite leads is studied in the low bias-voltage limit. To calculate the finite-temperature Green's function of the system, each lead is simulated…
Electrochemical devices often consist of multicomponent electrolyte solutions. Two processes influence the overall dynamics of these devices: the formation of electrical double layers and chemical conversion due to redox reactions. However,…
The response of a model micro-electrochemical system to a time-dependent applied voltage is analyzed. The article begins with a fresh historical review including electrochemistry, colloidal science, and microfluidics. The model problem…
The Hubbard model, which augments independent-electron band theory with a single parameter to describe electron-electron correlations, is widely regarded to be the `standard model' of condensed matter physics. The model has been remarkably…
The discovery of quasicrystals phases and approximants in Al(rich)-Mn system has revived the interest for complex aluminides containing transition-metal atoms. On one hand, it is now accepted that the Hume-Rothery stabilization plays a…