Semiconductor heterostructures as quantum dots or quantum rings (QR) demonstrate discrete atom-like energy level structure. In an atom the position of an electron can be changed by electromagnetic field influence with accompaniment of quantum number change. In present work we show that in the weak coupled Double Concentric Quantum Ring (DCQR), the electron jumping is possible due to tunneling accompanied with level anti-crossing which has a place in a magnetic field. We study DCQR composed of GaAs in an Al0.70Ga0.30As substrate under influence of a magnetic field. In our model the DCQR is considered within three dimensional single sub-band effective mass approach. When a magnetic field is applied in the z direction, perpendicular to the DCQR plane. The results of the numerical calculations for DCQR are presented for DCQRs of different geometry.

In this contribution we present the results of Density-Functional Theory (DFT) calculations of platelets as modelled by infinite planar arrangements of hydrogen atoms and vacancies in (100) planes of silicon. From the observation of the relaxed platelet structures and the comparison of their energy with the one of hydrogen molecules dissolved in silicon we were able to evidence several features. A planar arrangement of hydrogen atoms inserted in the middle of Si-Si bonds proves unstable and Si bonds must be broken for the platelet to be stable. In the (100) plane the most stable configuration is the one with two Si-H bonds (a so-called SiH2 structure). It is possible to generate SiH3 structures which are more stable than hydrogen dissolved in Si bulk but less than SiH2 structures but SiH1 or SiH4 sometimes observed in experiments prove unstable.

On the basis of ab initio molecular dynamics modeling, we show that Ge-Sb-Te alloy under excitation can realize amorphization without going through a liquid phase. The electronic structure analysis further reveals that the excitation mainly involves the Ge s-like states near the valence band maximum. After the phase transition, the coordination number of Ge is reduced from six to four, while the change in the coordination number for Sb is noticeably less.

A first-principles study on the quasiparticles energy and optical absorption spectrum of fluorographene is presented by employing the GW + Bethe-Salpeter Equation (BSE) method with many-electron effects included. The calculated band gap is increased from 3.0 eV to 7.3 eV by the GW approximation. Moreover, the optical absorption spectrum of fluorographene is dominated by enhanced excitonic effects. The prominent absorption peak is dictated by bright resonant excitons around 9.0 eV that exhibit a strong charge transfer character, shedding light on the exciton condensation and relevant optoelectronic applications. At the same time, the lowest-lying exciton at 3.8 eV with a binding energy of 3.5 eV is identified, which gives rise to explanation of the recent ultraviolet photoluminescence experiment.

The impact of dimer formations at the surfaces of the internal atoms of silicon (Si) thin film was evaluated by examining silicon-on-insulator (SOI) and plate models. In the SOI models, a dimer formation was modeled at one side of the Si thin film. The plate models had two dimers at each surface, which had been considered as a Si bulk model in previous studies. First principles calculation showed that the deviations of Si atoms from the first to fourth layers of the SOI models did not differ remarkably from those of the plate models. The internal atoms deeper than the fifth layer showed near-zero deviation in some of the SOI models and had evident non-zero deviation in the other SOI models. All the SOI and plate models showed lower Si atom self-energy than in the Si bulk. The layer-to-layer distance of internal atoms in the films became longer than that of atoms in Si bulk. These results indicated that (i) Si films with dimer surfaces are relaxed by deviations in the whole film, and (ii) even the thick plate model with 32 layers dose not reveal the nature of Si bulk.

We study and demonstrate the potential benefits of using a transverse junction structure in GaN LEDs by simulating and comparing the structure with conventional vertical injection structures.The direct current injection component enabled by the transverse structure significantly reduces the height of the polarization-induced potential barriers and facilitates the electron flow into the active material, improving the overall efficiency. In addition, the transverse junction structure enables a more even radiative recombination distribution from different quantum wells. We estimate the attainable optical output efficiency and also discuss the influence of the active layer design on the quantum efficiency. Based on the obtained results, shifting from the conventional 1-dimensional LED structures to genuinely 2-dimensional structures may allow new possibilities to optimize LED performance.

The so-called “d0” magnetism observed in semiconductors, which is not caused by partially filled d orbitals, has challenged our conventional understanding on the origin of magnetism. One class of semiconductor materials showing d0 ferromagnetism is undoped oxides and nitrides. Here, we review the ferromagnetic properties of undoped GaN and MgO based on our recent investigations. It is revealed that the room-temperature ferromagnetism originates from the anion dangling bonds associated with the surface cation-vacancies. And the magnetism of ferromagnetic coupling between the vacancy induced local magnetic moment by through-bond spin polarization in undoped semiconductors is reviewed according to our works.

Kesterite Cu2ZnSnS4 (CZTS) and Cu2ZnSnSe4 (CZTSe) compounds are candidate low-cost absorber materials for thin-film solar cells, and a light-to-electricity efficiency as high as ~10% has been achieved in the solar cell based on their alloys, Cu2ZnSn(S,Se)4 (CZTSSe). In this paper, we discuss the crystal and electronic structure of CZTSSe alloys with different composition, showing that the mixed-anion alloys keep the kesterite cation ordering, and are highly miscible with a small band gap bowing parameter. The phase stability of CZTS and CZTSe relative to secondary compounds such as ZnS and Cu2SnS3 has also been studied, showing that chemical potential control is important for growing high-quality crystals, and the coexistence of these secondary compounds is difficult to be excluded using X-ray diffraction technique. Both CZTS and CZTSe are self-doped to p-type by their intrinsic defects, and the acceptor level of the dominant CuZn antisite is deeper than Cu vacancy. Relatively speaking, CZTSe has shallower acceptor level and easier n-type doping than CZTS, which gives an explanation to the high efficiency of CZTSSe based solar cells.

The thermal stability, evolution and structure of the bond-centered-hydrogen (BCH) defect in crystalline silicon, its temperature induced dissociation, and the new H complexes formed have been studied in the temperature range from 50 K to 650 K by first-principles molecular dynamics (MD). We demonstrate that BCH is stable at 60 K, but decays at and above 310 K in agreement with experimental results. The dissolved BCH forms new complexes: transitional interstitials, stable monohydride-like and monohydride/dihydride-like complexes. The calculated asymmetric vibrational frequency of H in the BCH complex is 2000 cm-1, very close to the experimental values. Calculated vibrational frequencies, electron charge densities, electron densities of states (DOS), and optical spectra demonstrate noticeable differences for the different geometries with the BCH, interstitial and monohydride-like complexes, especially in the vicinity of the energy gap. The BCH complex is found to induce characteristic donor states below the conduction band, and raises the Fermi level to above the donor state energies.

First-principles density functional calculations are performed to investigate the electronic properties of O-vacancy defects in high-k HfO2, Si/HfO2 interface, and amorphous oxide semiconductors. The role of O-vacancy in device performance is discussed by comparing the results of the GGA, hybrid density functional, and quasiparticle energy calculations.

In this work, the low index faces of lanthanum zirconate (La2Zr2O7, LZ) are studied at the level of density-functional theory, representing the first theoretical attempt to characterize the surfaces of a pyrochlore oxide. All possible surface terminations formed by cleaving a perfect crystal are considered, as well as selected defective surfaces. After deriving the expression for the free energy of an LZ surface, surface free energies are computed. The most stable surface terminations are identified, their geometric and electronic structures discussed, and a motivation provided for calculating ratios of certain surface free energies more accurately for comparison to experimental results that will be obtained.

We investigate theoretically and experimentally the temperature-dependent linear optical properties of the clean c(4×2) reconstructed Si(100) surface for a wide range of temperatures. We combine two theoretical formalisms: the first one incorporates the contribution of temperature-dependent atomic motion to the surface optical response and, the second uses a dielectric function layer-by-layer separation method. Using these formalisms, we model temperature-dependent reflectance anisotropy (RA) of this surface for the first time: finite temperature ab-initio Car-Parrinello Molecular Dynamics (CPMD) at different temperatures up to 1000 K provide temperature-dependent atomic structural inputs for optical calculations and subsequent average of dielectric functions. Experimentally, one-domain c(4x2) Si(100) surface was prepared and characterised by Reflectance Anisotropy Spectroscopy (RAS) in a temperature range between 300 K and 800 K. Good agreement between experiment and theory is demonstrated, including a temperature-induced red shift of both the surface and bulk optical peaks. Theoretical results indicate that the temperature-induced modification of the optical response is substantially more pronounced for the surface than for the bulk.

Diamondoids are small diamond nanocrystals with perfect hydrogenated surfaces. Recent absorption measurements showed that the spectrum of diamondoids exhibit features that are not understood from the theoretical point of view, e.g. optical gaps are only slightly larger than the gap of bulk diamond which runs against the quantum confinement effect. Previous calcula-tions, even beyond standard density functional theory (DFT), failed to obtain the experimental optical gaps (Eg) of diamondoids. We show that all-electron time-dependent DFT (TD-DFT) calculations including the PBE0 hybrid functional in the TD-DFT kernel are able to provide quantitatively accurate results. Our calculations demonstrate that Rydberg transitions govern the low energy part of the absorption spectrum, even for relatively large nanodiamonds result-ing in low Eg. Since the optical gap of these diamondoids lies in the ultraviolet spectral re-gion, we investigated whether simple adsorbates of the surface are able to shift the gap towards the infrared region. We found that a double bonded sulfur atom at the surface results in a sub-stantial gap reduction.

A multiscale approach was adopted for the calculation of confined states in self-assembled semiconductor quantum dots (QDs). While results close to experimental data have been obtained with a combination of atomistic strain and tight-binding (TB) electronic structure description for the confined quantum states in the QD, the TB calculation requires substantial computational resources. To alleviate this problem an integrated approach was adopted to compute the energy states from a continuum 8-band k.p Hamiltonian under the influence of an atomistic strain field. Such multiscale simulations yield a roughly six-fold faster simulation. Atomic-resolution strain is added to the k.p Hamiltonian through interpolation onto a coarser continuum grid. Sufficient numerical accuracy is obtained by the multiscale approach. Optical transition wavelengths are within 7% of the corresponding TB results with a proper splitting of p-type sub-bands. The systematically lower emission wavelengths in k.p are attributable to an underestimation of the coupling between the conduction and valence bands.

The structures, energies, and energy levels of a comprehensive set of simple intrinsic point defects in aluminum arsenide are predicted using density functional theory (DFT). The calculations incorporate explicit and rigorous treatment of charged supercell boundary conditions. The predicted defect energy levels, computed as total energy differences, do not suffer from the DFT band gap problem, spanning the experimental gap despite the Kohn-Sham eigenvalue gap being much smaller than experiment. Defects in AlAs exhibit a surprising complexity—with a greater range of charge states, bistabilities, and multiple negative-U systems—that would be impossible to resolve with experiment alone. The simulation results can be used to populate defect physics models in III-V semiconductor device simulations with reliable quantities in those cases where experimental data is lacking, as in AlAs.

We developed an ab initio formalism based on Time-Dependent Density-Functional Theory for the calculation of the second-order susceptibility Χ(2) (Luppi et al. J. Chem. Phys. 132, 241104(2010)). We apply this formalism to the calculation of second-harmonic generation spectra of hexagonal SiC polytypes, ZnGeP2 (ZGP) and GaP. Starting from the independent-particle approximation, we include manybody effects, such as quasiparticle via the scissors operator, crystal local fields and excitons. We consider two different types of kernels: the ALDA and the “long-range” kernel. We analyze the effects of the different electron-electron descriptions in the spectra, finding good agreement with experiments.

We have recently developed an accurate and easily implemented approach to many-electron calculations, based on a modified Thomas-Fermi approximation. Specifically, we derived an electron density approximation, the first term of which is the Thomas-Fermi result, while the remaining terms substantially corrected the density near the nucleus. In a first application, we used the new density to accurately calculate the details of the self-consistent ion cores, as well as the ionization potentials for the outer s-orbital bound to the closed-shell ion core of the Group III, IV and V elements. Next, we demonstrated that the new density expression allows us to separate closed-shell core electron densities from valence electron densities. When we calculated the valence kinetic energy density, we showed that it separated into two terms: the first exactly cancelled the potential energy due to the ion core in the core region; the second was the residual kinetic energy density resulting from the envelopes of the valence electron orbitals. These features allowed us to write a functional for the total valence energy dependant only on the valence density. This equation provided the starting point for a large number of electronic structure calculations. Here, we used it to calculate the band structures of several Group IV and Group III-V semiconductors. We emphasize that this report only provides a summary; detailed derivations of all results are in Reference 5.

We have studied the effect that applying self-interaction correction (SIC) to oxygen p orbitals has on the magnetic moment formation of three polar ZnO surfaces; all of them being oxygen terminated. For these investigations we have used a multi-code approach. This has allowed us, on the one hand, to relax the surface structure using the pseudopotential code SIESTA. On the other hand, by using the obtained relaxed structures for calculations within the KKR Green’s function formalism, we have been able to apply SIC and use the magnetic force theorem for calculating Heisenberg exchange parameters. The latter contain information about both the strength of the interaction and the interaction mechanism.

Our calculations show that all three surfaces are magnetic. In addition, we find that applying SIC is necessary to correctly describe the top oxygen atom of the (0001)-t and (0001)-h surfaces.