Related papers: Redox chemistry meets semiconductor defect physics
In charged water microdroplets, which occur in nature or in the lab upon ultrasonication or in electrospray processes, the thermodynamics for reactive chemistry can be dramatically altered relative to the bulk phase. Here, we provide a…
I present a theory of electron dynamics in semiconductors with slowly varying composition. I show that the frequency-dependent conductivity, required for the description of transport and optical properties, can be obtained from a knowledge…
A general technique to investigate charge storage characteristics of conducting polymer films has been developed. A redox reaction is conducted on a polymer film on a rotating disk electrode under potentiostatic condition so that the rate…
It is shown that continuously occurring electrolyte-reduction reaction on freshly-exposed electrode surfaces during lithiation/delithiation cycles causes the lowering of cycling efficiency, and hence, capacity fade in well-cycled silicon…
We develop a field theory formalism for the disordered interacting electron liquid in the dynamical Keldysh formulation. This formalism is an alternative to the previously used replica technique. In addition it naturally allows for the…
Biredox ionic liquids are a new class of functionalized electrolytes that may play an important role in future capacitive energy storage devices. By allowing additional storage of electrons inside the liquids, they can improve device…
We study the electronic structure and correlations of vitamin B12 (cyanocobalamine) by using the framework of the multi-orbital single-impurity Haldane-Anderson model of a transition-metal impurity in a semiconductor host. The parameters of…
We theoretically investigate the nonlinear optical response of a heterodimer comprising a semiconductor quantum dot strongly coupled to a metal nanoparticle. The quantum dot is considered as a three-level ladder system with ground,…
The Anderson model with the Coulomb interaction between the local and conduction electrons is studied in the semiconducting phase. Based on a perturbation theory from the atomic limit, leading contributions for the c-f Coulomb interaction…
We extend a recently introduced semiclassical approach to calculating the influence of local lattice fluctuations on electronic properties of metals and metallic molecular crystals. The effective action of electrons in degenerate orbital…
Hydrogen as a fuel plays a crucial role in driving the transition to net zero greenhouse gas emissions. To realise its potential, obtaining a means of efficient storage is paramount. One solution is using metal hydrides, owing to their good…
Using the Korringa-Kohn-Rostoker coherent-potential approximation in the atomic-sphere approximation (KKR-ASA CPA) we have studied the changes in the electronic structure and the superconducting transition temperature T_{c} in Nb_{1-x}B_{2}…
Two recent experimental (Li, J.~\emphj{et al}, \emph{Proc.\ Natl.\ Acad.\ Sci.\ U.~S.~A.} {\bf 2014}, 111, 1282-1287) and theoretical studies (B\^aldea, I, \emph{Phys.\ Chem.\ Chem.\ Phys.}\ {\bf 2014}, 16, 25942-25949) have addressed the…
The interplay of electron-electron and electron-phonon interactions is studied analytically in the Kondo regime. A Holstein electron-phonon coupling is shown to produce a weakening of the gate voltage dependence of the Kondo temperature and…
The synthesis of transition metal heterostructures is currently one of the most vivid fields in the design of novel functional materials. In this paper we propose a simple scheme to predict \emph{band alignment }and \emph{charge transfer}…
We consider electron transfer from a redox to an electrode through and adsorbed intermediate. The formalism is developed to cover all regimes of coverage factor, from lone adsorbate to monolayer regime. The randomness in the distribution of…
Electron-electron and electron-phonon interactions are responsible for the formation of spin, charge, and superconducting correlations in layered quantum materials. A paradigmatic model for such materials that captures both kinds of…
Tunneling of electrons through rotor-stator anthracene aldehyde molecular interfaces is studied with a combined ab initio and model approach. Molecular electronic structure calculated from first principles is utilized to model different…
Haldane model is a noninteracting model for spinless fermions showing nontrivial topological properties. Effect of the electron-electron interaction on the topological phase poses an intriguing question. By means of the Hartree-Fock mean…
Disorder in high entropy alloys, arising from the random distribution of multiple elements, plays a crucial role in their novel properties desirable for various advanced engineering applications. We investigate the role of compositional and…