Band offset determination of the GaAs/GaAsN interface using the DFT method

The GaAs/GaAsN interface band offset is calculated from first principles. The electrostatic potential at the core regions of the atoms is used to estimate the interface potential and align the band structures obtained from respective bulk calculations. First, it is shown that the present method performs well on the well-known conventional/conventional AlAs/GaAs (001) superlattice system. Then the method is applied to a more challenging nonconventional/conventional GaAsN/GaAs (001) system, and consequently type I band lineup and valence-band offset of about 35 meV is obtained for nitrogen concentration of about 3 %, in agreement with the recent experiments. We also investigate the effect of strain on the band lineup. For the GaAsN layer longitudinally strained to the GaAs lattice constant, the type II lineup with a nearly vanishing band offset is found, suggesting that the anisotropic strain along the interface is the principal cause for the often observed type I lineup

Effect of Alkali Metal Atom Doping on the CuInSe2-Based Solar Cell Absorber

The efficiency of Cu(In,Ga)Se_2 (CIGS)-based solar cells can bemarkedly improved by controlled introduction of alkali metal (AM) atomsusing post-deposition treatment (PDT) after CIGS growth. Previous studieshave indicated that AM atoms may act as impurities or agglomerate intosecondary phases. To enable further progress, understanding of atomic levelprocesses responsible for these improvements is required. To this end, we haveinvestigated theoretically the effects of the AM elements Li, Na, K, Rb, and Cson the properties of the parent material CuInSe_2 . First, the effects of the AMimpurities in CuInSe_2 have been investigated in terms of formation energies,charge transition levels, and migration energy barriers. We found that AM atoms preferentially substitute for Cu atoms at theneutral charge state. Under In-poor conditions, AM atoms at the In site also show low formation energies and are acceptors. Themigration energy barriers show that the interstitial diffusion mechanism may be relevant only for Li, Na, and K, whereas all theAM atoms can diffuse with the help of Cu vacancies. The competition between these two mechanisms strongly depends on theconcentration of Cu vacancies. We also discuss how AM atoms can contribute to increasing Cu-depleted regions. Second, AMatoms can form secondary phases with Se and In atoms. We suggest a mechanism for the secondary phase formation followingthe PDT process. On the basis of the calculated reaction enthalpies and migration considerations, we find that mixed phases aremore likely in the case of LiInSe_2 and NaInSe_2 , whereas formation of secondary phases is expected for KInSe_2 , RbInSe_2 , andCsInSe_2 . We discuss our findings in the light of experimental results obtained for AM treatments. The secondary phases havelarge energy band gaps and improve the morphology of the buffer surface by enabling a favorable band alignment, which canimprove the electrical properties of the device. Moreover, they can also passivate the surface by forming a diffusion barrier.Overall, our work points to different roles played by the light and heavy AM atoms and suggests that both types may be neededto maximize their benefits on the solar cell performance.Peer reviewe

Solar Site Survey for the Advanced Technology Solar Telecope. I. Analysis of the Seeing Data

The site survey for the Advanced Technology Solar Telescope concluded recently after more than two years of data gathering and analysis. Six locations, including lake, island and continental sites, were thoroughly probed for image quality and sky brightness. The present paper describes the analysis methodology employed to determine the height stratification of the atmospheric turbulence. This information is crucial because day-time seeing is often very different between the actual telescope aperture (~30 m) and the ground. Two independent inversion codes have been developed to analyze simultaneously data from a scintillometer array and a solar differential image monitor. We show here the results of applying them to a sample subset of data from May 2003, which was used for testing. Both codes retrieve a similar seeing stratification through the height range of interest. A quantitative comparison between our analysis procedure and actual in situ measurements confirms the validity of the inversions. The sample data presented in this paper reveal a qualitatively different behavior for the lake sites (dominated by high-altitude seeing) and the rest (dominated by near-ground turbulence).Comment: To appear in the Publications of the Astronomical Society of the Pacific (PASP). Note: Figures are low resolution versions due to file size limitation

Line Defects in Molybdenum Disulfide Layers

Layered molecular materials and especially MoS2 are already accepted as promising candidates for nanoelectronics. In contrast to the bulk material, the observed electron mobility in single-layer MoS2 is unexpectedly low. Here we reveal the occurrence of intrinsic defects in MoS2 layers, known as inversion domains, where the layer changes its direction through a line defect. The line defects are observed experimentally by atomic resolution TEM. The structures were modeled and the stability and electronic properties of the defects were calculated using quantum-mechanical calculations based on the Density-Functional Tight-Binding method. The results of these calculations indicate the occurrence of new states within the band gap of the semiconducting MoS2. The most stable non-stoichiometric defect structures are observed experimentally, one of which contains metallic Mo-Mo bonds and another one bridging S atoms

Teeth of the red fox Vulpes vulpes (L., 1758) as a bioindicator in studies on fluoride pollution

An examination was made of fluoride content in the mandibular first molars of the permanent teeth of the red fox Vulpes vulpes living in north-west (NW) Poland. The teeth were first dried to a constant weight at 105°C and then ashed. Fluorides were determined potentiometrically, and their concentrations were expressed in dry weight (DW) and ash. The results were used to perform an indirect estimation of fluoride pollution in the examined region of Poland. The collected specimens (n = 35) were classified into one of the three age categories: immature (im, 6–12 months), subadult (subad, from 12 to 20 months) and adult (ad, >20 months). The mean concentrations (geometric mean) of fluoride were similar in the im and subad groups (230 and 296 mg/kg DW and 297 and 385 mg/kg ash, respectively), and significantly smaller than in the ad group (504 and 654 mg/kg, respectively, in DW and ash). Basing on other reports that the ∼400 mg/kg DW concentration of fluoride in bones in the long-lived wild mammals generally reflects the geochemical background, it was found that 57% of the foxes in NW Poland exceeded this value by 9% to 170%. This indirectly reflects a moderate fluoride contamination in the tested region

Electron beam-formed ferromagnetic defects on MoS2 surface along 1T phase transition

1 T phase incorporation into 2H-MoS2 via an optimal electron irradiation leads to induce a weak ferromagnetic state at room temperature, together with the improved transport property. In addition to the 1T-like defects, the electron irradiation on the cleaved MoS2 surface forms the concentric circletype defects that are caused by the 2 H/1 T phase transition and the vacancies of the nearby S atoms of the Mo atoms. The electron irradiation-reduced bandgap is promising in vanishing the Schottky barrier to attaining spintronics device. The simple method to control and improve the magnetic and electrical properties on the MoS2 surface provides suitable ways for the low-dimensional device applications.ope

Local strain engineering in atomically thin MoS2

Tuning the electronic properties of a material by subjecting it to strain constitutes an important strategy to enhance the performance of semiconducting electronic devices. Using local strain, confinement potentials for excitons can be engineered, with exciting possibilities for trapping excitons for quantum optics and for efficient collection of solar energy. Two-dimensional materials are able to withstand large strains before rupture, offering a unique opportunity to introduce large local strains. Here, we study atomically thin MoS2 layers with large local strains of up to 2.5% induced by controlled delamination from a substrate. Using simultaneous scanning Raman and photoluminescence imaging, we spatially resolve a direct bandgap reduction of up to 90 meV induced by local strain. We observe a funnel effect in which excitons drift hundreds of nanometers to lower bandgap regions before recombining, demonstrating exciton confinement by local strain. The observations are supported by an atomistic tight-binding model developed to predict the effect of inhomogeneous strain on the local electronic states in MoS2. The possibility of generating large strain-induced variations in exciton trapping potentials opens the door for a variety of applications in atomically thin materials including photovoltaics, quantum optics and two-dimensional optoelectronic devices.Comment: Supp.Info. not included here, available following a link included in the tex