Related papers: Redox chemistry meets semiconductor defect physics
The electronic structure of two-dimensional (2D) semiconductors can be significantly altered by screening effects, either from free charge carriers in the material itself, or by environmental screening from the surrounding medium. The…
Using the exact-diagonalization (ED) and mean-field (MF) approaches, we investigate the ground-state phase diagram of the interacting Haldane model on the honeycomb lattice, incorporating spin-dependent sublattice potentials…
Applying the approximate DFT-1/2 quasiparticle scheme, band structure unfolding, and generalized quasichemical approximation to describe chemical and structural disorder, we investigate the electronic structure of Bi$_{1-x}$Sb$_x$ alloys…
We show that electron correlations control the photophysics of defects in SiC through both renormalization of the quasiparticle bandstructure and exciton effects. We consider the carbon vacancy, which is a well-identified defect with two…
We study the band structure of semiconductor nanowires with quantum dots embedded in them. The band structure is calculated using the Rayleigh-Ritz variational method. We consider quantum dots of two different types, one type is defined by…
Recently, the films of the Ruddlesden-Popper (RP) nickelate superconductors, in which the (La,Pr)$_3$Ni$_2$O$_7$ system exhibits a remarkable transition temperature $T_c$ exceeding 40 K, were synthesized at ambient pressure. We…
Molecular electronics on silicon has distinct advantages over its metallic counterpart. We describe a theoretical formalism for transport through semiconductor-molecule heterostructures, combining a semi-empirical treatment of the bulk…
We study the electron-phonon relaxation (dephasing) rate in disordered semiconductors and low-dimensional structures. The relaxation is determined by the interference of electron scattering via the deformation potential and elastic electron…
The mathematical modeling and numerical simulation of semiconductor-electrolyte systems play important roles in the design of high-performance semiconductor-liquid junction solar cells. In this work, we propose a macroscopic mathematical…
The lowest-lying states of LiH have been widely used to develop and calibrate many different methods in quantum mechanics. In this paper we show that the electron-transfer processes occurring in these two states are a difficult test for…
We extend our theory of electron--hole recombination in organic light emitting diodes to investigate the possibility that high energy singlet and triplet excited states with large electron--hole separations are generated in such processes,…
We investigate band gaps, equilibrium structures, and phase stabilities of several bulk polymorphs of wide-gap oxide semiconductors ZnO, TiO2,ZrO2, and WO3. We are particularly concerned with assessing the performance of hybrid functionals…
We present a theoretical study of the influence of the relativistic effects on electronic band structure and thermopower of Mg2X(X= Si, Ge, Sn) semiconductors. The full potential Korringa-Kohn-Rostoker (KKR) method is used, and the detailed…
A novel approach to investigation of correlation effects in the electronic structure of magnetic crystals which takes into account a frequency dependence of the self energy (so called ``LDA++ approach'') is developed. The fluctuation…
We explore the electrostatic bending response of a chain of charged particles confined on a finite helical filament. We analyze how the energy difference $\Delta E$ between the bent and the unbent helical chain scales with the length of the…
We use density functional theory based first-principles method to investigate the bandstructure and phase stability in the laterally grown hexagonal C$_x$(BN)$_{1-x}$, two-dimensional Graphene and $h$-BN hybrid nanomaterials, which were…
This work explores how phonon perturbations can induce the breaking of electronic degeneracies near the Fermi level and how this response can be interpreted from a chemical perspective through the SSAdNDP method. We apply this approach to a…
The low energy region of certain transition metal compounds reveals dramatic correlation effects between electrons, which can be studied by photoelectron spectroscopy. Theoretical investigations are often based on multi-orbital impurity…
In this work, we performed tight binding calculations of the electronic structure of III-V semiconductors compounds and their alloys based on the Extended H\"uckel Theory (EHT), where the H\"uckel parameters for the binary compounds were…
Associative electronic detachment (AED) between anions and neutral atoms leads to the detachment of the anion's electron resulting in the formation of a neutral molecule. It plays a key role in chemical reaction networks, like the…