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At least 1,765 records · Page 98

Enhancement of Er optical efficiency through bismuth sensitization in yttrium oxide

The process of energy transfer (ET) between optically active ions has been widely studied to improve the optical efficiency of a system for different applications, from lighting and photovoltaics to silicon microphotonics. In this work, we report the influence of Bi on the Er optical emission in erbium-yttrium oxide thin films synthesized by magnetron co-sputtering. We demonstrate that this host permits to well dissolve Er and Bi ions, avoiding their clustering, and thus to stabilize the optically active Er{sup 3+} and Bi{sup 3+} valence states. In addition, we establish the ET occurrence from Bi{sup 3+} to Er{sup 3+} by the observed Bi{sup 3+} PL emission decrease and the simultaneous Er{sup 3+} photoluminescence (PL) emission increase. This was further confirmed by the coincidence of the Er{sup 3+} and Bi{sup 3+} excitation bands, analyzed by PL excitation spectroscopy. By increasing the Bi content of two orders of magnitude inside the host, though the occurrence of Bi-Bi interactions becomes deleterious for Bi{sup 3+} optical efficiency, the ET process between Bi{sup 3+} and Er{sup 3+} is still prevalent. We estimate ET efficiency of 70% for the optimized Bi:Er ratio equal to 1:3. Moreover, we have demonstrated to enhance the Er{sup 3+} effective excitation cross section by more than three orders of magnitude with respect to the direct one, estimating a value of 5.3 × 10{sup −18} cm{sup 2}, similar to the expected Bi{sup 3+} excitation cross section. This value is one of the highest obtained for Er in Si compatible hosts. These results make this material very promising as an efficient emitter for Si-compatible photonics devices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

8-band and 14-band kp modeling of electronic band structure and material gain in Ga(In)AsBi quantum wells grown on GaAs and InP substrates

The electronic band structure and material gain have been calculated for GaAsBi/GaAs quantum wells (QWs) with various bismuth concentrations (Bi ≤ 15%) within the 8-band and 14-band kp models. The 14-band kp model was obtained by extending the standard 8-band kp Hamiltonian by the valence band anticrossing (VBAC) Hamiltonian, which is widely used to describe Bi-related changes in the electronic band structure of dilute bismides. It has been shown that in the range of low carrier concentrations n < 5 × 10{sup 18 }cm{sup −3}, material gain spectra calculated within 8- and 14-band kp Hamiltonians are similar. It means that the 8-band kp model can be used to calculate material gain in dilute bismides QWs. Therefore, it can be applied to analyze QWs containing new dilute bismides for which the VBAC parameters are unknown. Thus, the energy gap and electron effective mass for Bi-containing materials are used instead of VBAC parameters. The electronic band structure and material gain have been calculated for 8 nm wide GaInAsBi QWs on GaAs and InP substrates with various compositions. In these QWs, Bi concentration was varied from 0% to 5% and indium concentration was tuned in order to keep the same compressive strain (ε = 2%) in QW region. For GaInAsBi/GaAs QW with 5% Bi, gain peak was determined to be at about 1.5 μm. It means that it can be possible to achieve emission at telecommunication windows (i.e., 1.3 μm and 1.55 μm) for GaAs-based lasers containing GaInAsBi/GaAs QWs. For GaInAsBi/Ga{sub 0.47}In{sub 0.53}As/InP QWs with 5% Bi, gain peak is predicted to be at about 4.0 μm, i.e., at the wavelengths that are not available in current InP-based lasers.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Enhanced surface modification engineering (H, F, Cl, Br, and NO{sub 2}) of CdS nanowires with and without surface dangling bonds

Semiconductor nanowires (NWs) can be applied in gas sensing and cell detection, but the sensing mechanism is not clearly understood. In this study, surface modification effect on the electronic properties of CdS NWs for different diameters with several species (H, F, Cl, Br, and NO{sub 2}) is investigated by first principles calculations. The surface dangling bonds and halogen elements are chosen to represent the environment of the surface. Halogen passivation drastically changes the band gaps due to the strong electronegativity and the energy level of halogen atoms. Density of states analysis indicates that valence band maximum (VBM) of halogen-passivated NWs is formed by the p states of halogen atoms, while VBM of H-passivated NWs is originated from Cd 4d and S 3p orbitals. To illustrate that surface modification can be applied in gas sensing, NO{sub 2}-absorbed NWs with different coverage are calculated. Low coverage of NO{sub 2} introduces a deep p-type dopant-like level, while high coverage introduces a shallow n-type dopant-like level into the band structure. The transformation is due to that at low coverage the adsorption is chemical while at high coverage is physical. These findings might promote the understanding of surface modification effect and the sensing mechanism of NWs as gas sensors.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

X-ray Compton scattering experiments for fluid alkali metals at high temperatures and pressures

We have developed a high-pressure vessel and a cell for x-ray Compton scattering measurements of fluid alkali metals. Measurements have been successfully carried out for alkali metal rubidium at elevated temperatures and pressures using synchrotron radiation at SPring-8. The width of Compton profiles (CPs) of fluid rubidium becomes narrow with decreasing fluid density, which indicates that the CPs sensitively detect the effect of reduction in the valence electron density. At the request of all authors of the paper, and with the agreement of the Proceedings Editor, an updated version of this article was published on 10 September 2015. The original article supplied to AIP Publishing was not the final version and contained PDF conversion errors in Formulas (1) and (2). The errors have been corrected in the updated and re-published article.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Liquid Be, Ca and Ba. An orbital-free ab-initio molecular dynamics study

Several static and dynamic properties of liquid beryllium (l-Be), liquid calcium (l-Ca) and liquid barium (l-Ba) near their triple point have been evaluated by the orbital-free ab initio molecular dynamics method (OF-AIMD), where the interaction between valence electrons and ions is described by means of local pseudopotentials. These local pseudopotentials used were constructed through a force-matching process with those obtained from a Kohn-Sham ab initio molecular dynamics study (KS-AIMD) of a reduced system with non-local pseudopotentials. The calculated static structures show good agreement with the available experimental data, including an asymmetric second peak in the structure factor which has been linked to the existence of a marked icosahedral short-range order in the liquid. As for the dynamic properties, we obtain collective density excitations whose associated dispersion relations exhibit a positive dispersion.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Compositional dependence of the band gap in Ga(NAsP) quantum well heterostructures

We present experimental and theoretical studies of the composition dependence of the direct band gap energy in Ga(NAsP)/GaP quantum well heterostructures grown on either (001) GaP- or Si-substrates. The theoretical description takes into account the band anti-crossing model for the conduction band as well as the modification of the valence subband structure due to the strain resulting from the pseudomorphic epitaxial growth on the respective substrate. The composition dependence of the direct band gap of Ga(NAsP) is obtained for a wide range of nitrogen and phosphorus contents relevant for laser applications on Si-substrate.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Spin-glass behaviors in carrier polarity controlled Fe{sub 3−x}Ti{sub x}O{sub 4} semiconductor thin films

Carrier-type control of spin-glass (cluster spin-glass) is studied in order to engineer basic magnetic semiconductor elements using the memory functions of spin-glass. A key of carrier-polarity control in magnetite is the valence engineering between Fe(II) and Fe(III) that is achieved by Ti(IV) substitution. Single phases of (001)-oriented Fe{sub 3−x}Ti{sub x}O{sub 4} thin films have been obtained on spinel MgAl{sub 2}O{sub 4} substrates by pulsed laser deposition. Thermoelectric power measurements reveal that Ti-rich films (x = 0.8) show p-type conduction, while Ti-poor films (x = 0.6–0.75) show n-type conduction. The systematic Fe(III) reduction to Fe(II) followed by Ti(IV) substitution in the octahedral sublattice is confirmed by the X-ray absorption spectra. All of the Fe{sub 3−x}Ti{sub x}O{sub 4} films (x = 0.6–0.8) exhibit ferrimagnetism above room temperature. Next, the spin-glass behaviors of Ti-rich Fe{sub 2.2}Ti{sub 0.8}O{sub 4} film are studied, since this magnetically diluted system is expected to exhibit the spin-glass behaviors. The DC magnetization and AC susceptibility measurements for the Ti-rich Fe{sub 2.2}Ti{sub 0.8}O{sub 4} film reveal the presence of the spin glass phase. Thermal- and magnetic-field-history memory effects are observed and are attributed to the long time-decay nature of remanent magnetization. The detailed analysis of the time-dependent thermoremanent magnetization reveals the presence of the cluster spin glass state.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Ultra-sensitive pressure dependence of bandgap of rutile-GeO{sub 2} revealed by many body perturbation theory

The reported values of bandgap of rutile GeO{sub 2} calculated by the standard density functional theory within local-density approximation (LDA)/generalized gradient approximation (GGA) show a wide variation (∼2 eV), whose origin remains unresolved. Here, we investigate the reasons for this variation by studying the electronic structure of rutile-GeO{sub 2} using many-body perturbation theory within the GW framework. The bandgap as well as valence bandwidth at Γ-point of rutile phase shows a strong dependence on volume change, which is independent of bandgap underestimation problem of LDA/GGA. This strong dependence originates from a change in hybridization among O-p and Ge-(s and p) orbitals. Furthermore, the parabolic nature of first conduction band along X-Γ-M direction changes towards a linear dispersion with volume expansion.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Electronic structure of spinel oxides ZnSc{sub 2}O{sub 4} and ZnY{sub 2}O{sub 4}: A first principle study

The electronic structure spinel ZnSc{sub 2}O{sub 4} and ZnY{sub 2}O{sub 4} were studied by the self-consistent tight-binding linearized muffin-tin orbital method with the atomic sphere approximation. The calculated results predict these zinc-based spinel oxides to be direct-gap materials. The direct gap at Γ is found to value 3.9 eV for ZnSc{sub 2}O{sub 4} and 3.4 eV for ZnY{sub 2}O{sub 4}. The systematic decrease in the gap is attributed to the presence of 3d orbital’s of Zn and Sc/Y and the associated p–d hybridization in the upper valence band of ZnSc{sub 2}O{sub 4} and ZnY{sub 2}O{sub 4}. The value of lattice parameters, band gap, bulk modulus, are deduced and reported for the first time to our knowledge.

36 MATERIALS SCIENCE↗

Pressure dependence of electronic properties of BaI{sub 2}

We present Density Functional Theoretical (DFT) calculations of the electronic properties of scintillator material BaI{sub 2} under pressure which were carried out using Perdew-Burke-Ernzerhof genralized gradient approximation. We found that BaI{sub 2} is a direct band gap material with band gap calculated as 3.35 eV. The pressure effect on BaI{sub 2} indicates a linear monotonously decreasing band gap and increasing valence band width with pressure. We have observed the shifting of band extrema from the Γ point with pressure. The pressure coefficient of band gap is found to be −0.047 eV/GPa. The interatomic ionicity factor of BaI{sub 2} is found to be 0.51. Trends in bonding and ionicity under pressure are also discussed.

36 MATERIALS SCIENCE↗

Optical gain in type–II InGaAs/GaAsSb quantum well nano-heterostructure

In this paper, we have simulated optical gain in type-II InGaAs/GaAsSb quantum well based nano-scale heterostructure. In order to simulate the optical gain, the heterostructure has been modeled with the help of six band k.p method. The 6 × 6 diagonalized k.p Hamiltonian has been solved to evaluate the valence sub-bands (i.e. light and heavy hole energies); and then optical matrix elements and optical gain within TE (Transverse Electric) mode has been calculated. The results obtained suggest that peak optical gain in the heterostructure can be achieved at the lasing wavelength ~ 1.95 µm (SWIR region) and at corresponding energy ~ 0.635 eV.

36 MATERIALS SCIENCE↗

Improving intermolecular interactions in DFTB3 using extended polarization from chemical-potential equalization

Semi-empirical quantum mechanical methods traditionally expand the electron density in a minimal, valence-only electron basis set. The minimal-basis approximation causes molecular polarization to be underestimated, and hence intermolecular interaction energies are also underestimated, especially for intermolecular interactions involving charged species. In this work, the third-order self-consistent charge density functional tight-binding method (DFTB3) is augmented with an auxiliary response density using the chemical-potential equalization (CPE) method and an empirical dispersion correction (D3). The parameters in the CPE and D3 models are fitted to high-level CCSD(T) reference interaction energies for a broad range of chemical species, as well as dipole moments calculated at the DFT level; the impact of including polarizabilities of molecules in the parameterization is also considered. Parameters for the elements H, C, N, O, and S are presented. The Root Mean Square Deviation (RMSD) interaction energy is improved from 6.07 kcal/mol to 1.49 kcal/mol for interactions with one charged species, whereas the RMSD is improved from 5.60 kcal/mol to 1.73 for a set of 9 salt bridges, compared to uncorrected DFTB3. For large water clusters and complexes that are dominated by dispersion interactions, the already satisfactory performance of the DFTB3-D3 model is retained; polarizabilities of neutral molecules are also notably improved. Overall, the CPE extension of DFTB3-D3 provides a more balanced description of different types of non-covalent interactions than Neglect of Diatomic Differential Overlap type of semi-empirical methods (e.g., PM6-D3H4) and PBE-D3 with modest basis sets.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Quantum Monte Carlo calculation of the binding energy of the beryllium dimer

The accurate calculation of the binding energy of the beryllium dimer is a challenging theoretical problem. In this study, the binding energy of Be{sub 2} is calculated using the diffusion Monte Carlo (DMC) method, using single Slater determinant and multiconfigurational trial functions. DMC calculations using single-determinant trial wave functions of orbitals obtained from density functional theory calculations overestimate the binding energy, while DMC calculations using Hartree-Fock or CAS(4,8), complete active space trial functions significantly underestimate the binding energy. In order to obtain an accurate value of the binding energy of Be{sub 2} from DMC calculations, it is necessary to employ trial functions that include excitations outside the valence space. Our best estimate DMC result for the binding energy of Be{sub 2}, obtained by using configuration interaction trial functions and extrapolating in the threshold for the configurations retained in the trial function, is 908 cm{sup −1}, only slightly below the 935 cm{sup −1} value derived from experiment.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Asymmetric tunneling model of forward leakage current in GaN/InGaN light emitting diodes

Through investigating the temperature dependent current-voltage (T-I-V) properties of GaN based blue and green LEDs in this study, we propose an asymmetric tunneling model to understand the leakage current below turn-on voltage (V < 3.2 V): At the forward bias within 1.5 V ∼ 2.1 V (region 1), the leakage current is main attributed to electrons tunneling from the conduction band of n-type GaN layer to the valence band of p-type GaN layer via defect states in space-charge region (SCR); While, at the forward bias within 2 V ∼ 2.4 V (region 2), heavy holes tunneling gradually becomes dominant at low temperature (T < 200K) as long as they can overcome the energy barrier height. The tunneling barrier for heavy holes is estimated to be lower than that for electrons, indicating the heavy holes might only tunnel to the defect states. This asymmetric tunneling model shows a novel carrier transport process, which provides better understanding of the leakage characteristics and is vital for future device improvements.

36 MATERIALS SCIENCE↗

Increased p-type conductivity in GaN{sub x}Sb{sub 1−x}, experimental and theoretical aspects

The large increase in the p-type conductivity observed when nitrogen is added to GaSb has been studied using positron annihilation spectroscopy and ab initio calculations. Doppler broadening measurements have been conducted on samples of GaN{sub x}Sb{sub 1−x} layers grown by molecular beam epitaxy, and the results have been compared with calculated first-principle results corresponding to different defect structures. From the calculated data, binding energies for nitrogen-related defects have also been estimated. Based on the results, the increase in residual hole concentration is explained by an increase in the fraction of negative acceptor-type defects in the material. As the band gap decreases with increasing N concentration, the ionization levels of the defects move closer to the valence band. Ga vacancy-type defects are found to act as positron trapping defects in the material, and the ratio of Ga vacancy-type defects to Ga antisites is found to be higher than that of the p-type bulk GaSb substrate. Beside Ga vacancies, the calculated results imply that complexes of a Ga vacancy and nitrogen could be present in the material.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Opto-mechano-electrical tripling in ZnO nanowires probed by photocurrent spectroscopy in a high-resolution transmission electron microscope

Photocurrent spectroscopy of individual free-standing ZnO nanowires inside a high-resolution transmission electron microscope (TEM) is reported. By using specially designed optical in situ TEM system capable of scanning tunneling microscopy probing paired with light illumination, opto-mechano-electrical tripling phenomenon in ZnO nanowires is demonstrated. Splitting of photocurrent spectra at around 3.3 eV under in situ TEM bending of ZnO nanowires directly corresponds to nanowire deformation and appearance of expanded and compressed nanowire sides. Theoretical simulation of a bent ZnO nanowire has an excellent agreement with the experimental data. The splitting effect could be explained by a change in the valence band structure of ZnO nanowires due to a lattice strain. The strain-induced splitting provides important clues for future flexible piezo-phototronics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Investigation on thermal evaporated CH{sub 3}NH{sub 3}PbI{sub 3} thin films

CH{sub 3}NH{sub 3}I, PbI{sub 2} and CH{sub 3}NH{sub 3}PbI{sub 3} films were fabricated by evaporation and characterized with X-ray Photoelectron Spectroscopy (XPS) and X-ray diffraction (XRD). The XPS results indicate that the PbI{sub 2} and CH{sub 3}NH{sub 3}PbI{sub 3} films are more uniform and stable than the CH{sub 3}NH{sub 3}I film. The atomic ratio of the CH{sub 3}NH{sub 3}I, PbI{sub 2} and CH{sub 3}NH{sub 3}PbI{sub 3} films are C:N:I=1.00:1.01:0.70, Pb:I= 1.00:1.91 and C: N: Pb: I = 1.29:1.07:1.00:2.94, respectively. The atomic ratio of CH{sub 3}NH{sub 3}PbI{sub 3} is very close to that of the ideal perovskite. Small angle x-ray diffraction results demonstrate that the as evaporated CH{sub 3}NH{sub 3}PbI{sub 3} film is crystalline. The valence band maximum (VBM) and work function (WF) of the CH{sub 3}NH{sub 3}PbI{sub 3} film are about 0.85eV and 4.86eV, respectively.

36 MATERIALS SCIENCE↗

Monte Carlo study of double exchange interaction in manganese oxide

In this paper we study the magnetoresistance properties attributed by double exchange (DE) interaction in manganese oxide by Monte Carlo simulation. We construct a model based on mixed-valence Mn{sup 3+} and Mn{sup 4+} on the general system of Re{sub 2/3}Ae{sub 1/3}MnO{sub 3} in two dimensional system. The conduction mechanism is based on probability of e{sub g} electrons hopping from Mn{sup 3+} to Mn{sup 4+}. The resistivity dependence on temperature and the external magnetic field are presented and the validity with related experimental results are discussed. We use the resistivity power law to fit our data on metallic region and basic activated behavior on insulator region. On metallic region, we found our result agree well with the quantum theory of DE interaction. From general arguments, we found our simulation agree qualitatively with experimental results.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗