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We consider a mass-asymmetric polarized Fermi system in the presence of Hartree-Fock (HF) potentials. We concentrate on the BCS regime with various interaction strengths and numerically obtain the allowed values of the chemical and HF…
The optoelectronic and excitonic properties in a series of linear acenes (naphthalene up to heptacene) are investigated using range-separated methods within time-dependent density functional theory (TDDFT). In these rather simple systems,…
We have performed accurate \emph{ab--initio} pseudopotential calculations for the structural and electronic properties of ZnSe/GaAs(001) heterostructures with interface configurations accounting for charge neutrality prescriptions. Beside…
We present research results on the electronic transport in heterostructures based on p-type nickel oxide (NiO) with the n-type oxide semiconductors zinc oxide (ZnO) and cadmium oxide (CdO). NiO is a desirable candidate for application in…
Cosine-shaped bands that occur in DFT-based electronic band structures for MgB2 are further analyzed with calculations along reciprocal directions parallel to the high symmetry G-A direction at regular intervals along G-M. Band degeneracies…
The off-diagonal hyperfine interaction between the 6p1/2 and 6p3/2 states in 133Cs is evaluated in third-order MBPT giving 37.3 Hz and 48.3 Hz, respectively, for second-order energies of the 6p3/2 F=3 and F=4 levels. This result is a factor…
In$_2$Se$_3$ is a semiconductor material that can be stabilized in different crystal structures (at least one 3D and several 2D layered structures have been reported) with diverse electrical and optical properties. This feature has plagued…
The Schottky barrier height (SBH) is mapped with nanoscale resolution at pure Au/Si(001) and mixed Au/Ag/Si(001) interfaces utilizing ballistic electron emission microscopy (BEEM) by acquiring and fitting spectra every 11.7 nm over a 1…
We develop a generalized theory for the scattering process produced by interface roughness on charge carriers and which is suitable for any semiconductor heterostructure. By exploiting our experimental insights into the three-dimensional…
The effect of silicon-oxide interface roughness on the weak-localization magnetoconductance of a silicon MOSFET in a magnetic field, tilted with respect to the interface, is studied. It is shown that an electron picks up a random Berry's…
We employ first principles density-functional theory (DFT) and the Bethe-Salpeter equation (BSE) in the framework of tight-binding based maximally localized Wannier functions (MLWF-TB) model to investigate the electronic and optical…
The quasiparticle band structures of four polytypes 3C, 6H, 4H, and 2H of GaP, GaAs, GaSb, InP, InAs, and InSb are computed with high accuracy including spin-orbit interaction applying a recently developed approximate calculation scheme,…
We present a density difference based analysis for a range of orbital--dependent Kohn--Sham functionals. Results for atoms, some members of the neon isoelectronic series and small molecules are reported and compared with ab initio…
We report on the interfacial electronic properties of HfO2 gate dielectrics both, with GaN towards normally-OFF recessed HEMT architectures and the AlGaN barrier for normally-ON AlGaN/GaN MISHEMTs for GaN device platforms on Si. A…
The performance of two modern density-functionals, HSE06 and TB-mBJ, on predicting electronic structures of metal oxides, chalcogenides and nitrides, is studied in terms of band gaps, band structure and projected density-of-states. Contrary…
Understanding band alignment and charge transfer at complex oxide interfaces is critical to tailoring and utilizing their diverse functionality. Towards this goal, we design and experimentally validate both Ohmic- and Schottky-like charge…
In the search for new renewable energy to replace fossil fuels, Hydrogen is one of the most promising candidates for clean energy production. But cheap Hydrogen separation and storage is still a big challenge. Photoelectrochemical devices…
The electronic structures of four semiconductor compounds BaCu2S2, BaCu2Se2, BaAg2S2, and BaAg2Se2 are studied by density functional theory using both semi-local and hybrid functionals. The ionization energies and electron affinities were…
Charge transport in two zinc metal-organic frameworks (MOFs) has been investigated using periodic semiempirical molecular orbital calculations with the AM1* Hamiltonian. Restricted Hartree-Fock calculations underestimate the band gap…
The iron-based LaFeAsO$_{1-x}$F$_x$ recently discovered by Hosono's group is a fresh theoretical challenge as a new class of high-temperature superconductors. Here we describe the electronic structure of the material and the mechanism of…