Nature of the electronic band gap in lanthanide oxides

Accurate electronic structures of the technologically important lanthanide/rare-earth sesquioxides (Ln2O3, with Ln=La, ⋯,Lu) and CeO2 have been calculated using hybrid density functionals HSE03, HSE06, and screened exchange (sX-LDA). We find that these density functional methods describe the strongly correlated Ln f electrons as well as the recent G0W0@LDA+U results, generally yielding the correct band gaps and trends across the Ln period. For HSE, the band gap between O 2p states and lanthanide 5d states is nearly independent of the lanthanide, while the minimum gap varies as filled or empty Ln 4f states come into this gap. sX-LDA predicts the unoccupied 4f levels at higher energies, which leads to a better agreement with experiments for Sm2O 3, Eu2O3, and Yb2O3. © 2013 American Physical Society.

Dopant compensation in HfO2 and other high K oxides

The theory of doping limits in semiconductors and insulators is applied to the case of wide gap oxides, crystalline, or amorphous, and used to explain that impurities do not in general give rise to gap states or a doping response. Instead, the system tends to form defect complexes or undergo symmetry-lowering reconstructions to expel gap states out of the band gap. The model is applied to impurities, such as trivalent metals, carbon, N, P, and B, in HfO2, the main gate dielectric used in field effect transistors. © 2014 AIP Publishing LLC.

GENOTOXIC EFFECTS OF LINEAR ALKYL BENZENE SULFONATE, SODIUM PENTACHLOROPHENATE AND DICHROMATE ON TETRAHYMENA-PYRIFORMIS

DNA in macro- and micronuclei of Tetrahymena pyriformis treated with linear alkyl benzene sulfonate (LAS) and sodium pentachlorophenate (PCP-Na) were determined by microspectrophotometry. The effects on rate of formation of macronuclear DNA extrusion bodies were also studied. We found DNA content of micronuclei in 0.14 ppm LAS and 0.9 ppb PCP-Na was lower than in that of the control, and LAS was able to increase the formation rate of macronuclear DNA extrusion bodies (the formation rate was 54% in 11.3 ppm LAS and 25.6% in 16.7 ppm dichromate). We concluded that 0.14 ppm LAS (below the maximum acceptable toxicant concentration) was genotoxic, whereas 0.014 ppm LAS was not. Dichromate 0.05 ppm and 0.9 ppb PCP-Na, equal to and below the maximum acceptable toxicant concentration, respectively, were potentially genetoxic.

First-principles study of p-type transparent conductive oxides CuXO2 (X=Y, Sc, and Al)

Using first-principles methods we have calculated electronic structures, optical properties, and hole conductivities of CuXO2 (X=Y, Sc, and Al). We show that the direct optical band gaps of CuYO2 and CuScO2 are approximately equal to their fundamental band gaps and the conduction bands of them are localized. The direct optical band gaps of CuXO2 (X=Y, Sc, and Al) are 3.3, 3.6, and 3.2 eV, respectively, which are consistent with experimental values of 3.5, 3.7, and 3.5 eV. We find that the hole mobility along long lattice c is higher than that along other directions through calculating effective masses of the three oxides. By analyzing band offset we find that CuScO2 has the highest valence band maximum (VBM) among CuXO2 (X=Y, Sc, and Al). In addition, the approximate transitivity of band offset suggests that CuScO2 has a higher VBM than CuGaO2 and CuInO2 [Phys. Rev. Lett. 88, 066405 (2002)]. We conclude that CuScO2 has a higher p-type doping ability in terms of the doping limit rule. (C) 2008 American Institute of Physics. [DOI: 10.1063/1.2991157]

Influence of Fe3+ on perovskite oxides: La2/3Ca1/3Mn1-xFexO3

The structure and magnetoresistance properties in sintered samples of La-2/3 Ca-1/3 Mn1-x FexO3 (0 less than or equal to x less than or equal to 0.84) are studied by using Mossbauer spectroscopy, XRD and magnetic measurement. There are antiferromagnetic interactions between Fe and its nearest neighbors (Fe, Mn) when 0 less than or equal to x less than or equal to 0.67, which are important factors influencing the double-exchange between Mn3+ and Mn4+, Curie temperature, magnetic moment and GMR. It is suggested that the Mn3+(Fe3+)/Mn4+ system also consists of magnetic clusters with different sizes.

Influence of fluorine on radiation-induced charge trapping in the SIMOX buried oxides

Charge trapping in the fluorinated SIMOX buried oxides before and after ionizing radiation has been investigated by means of C-V characteristics. Radiation-induced positive charge trapping which results in negative shift of C-V curves can be restrained by implanting fluorine ions into the SIMOX buried oxides. Pre-radiation charge trapping is suppressed in the fluorinated buried oxides. The fluorine dose and post-implantation anneal time play a very important role in the control of charge trapping.

Synthesis Gas Generation by Chemical-Looping Reforming Using Ce-Based Oxygen Carriers Modified with Fe, Cu, and Mn Oxides

Chemical-looping reforming (CLR) is a technology that can be used for partial oxidation and steam reforming of hydrocarbon fuels. It involves the use of a metal oxide as an oxygen carrier, which transfers oxygen from combustion air to the fuel. Composite oxygen carriers of cerium oxide added with Fe, Cu, and Mn oxides were prepared by co-precipitation and investigated in a thermogravimetric analyzer and a fixed-bed reactor using methane as fuel and air as oxidizing gas. It was revealed that the addition of transition-metal oxides into cerium oxide can improve the reactivity of the Ce-based oxygen carrier. The three kinds of mixed oxides showed high CO and H-2 selectivity at above 800 degrees C. As for the Ce-Fe-O oxygen carrier, methane was converted to synthesis gas at a H-2/CO molar ratio close to 2:1 at a temperature of 800-900 degrees C; however, the methane thermolysis reaction was found on Ce-Cu-O and Ce-Mn-O oxygen carriers at 850-900 degrees C. Among the three kinds of oxygen carriers, Ce-Fe-O presented the best performance for methane CLR. On Ce-Fe-O oxygen carriers, the CO and H-2 selectivity decreased as the Fe content increased in the carrier particles. An optimal range of the Ce/Fe molar ratio is Ce/Fe > 1 for Ce-Fe-O oxygen carriers. Scanning electron microscopy (SEM) analysis revealed that the microstructure of the Ce-Fe-O oxides was not dramatically changed before and after 20 cyclic reactions. A small amount of Fe3C was found in the reacted Ce-Fe-O oxides by X-ray diffraction (XRD) analysis.

Anomalous optical and electronic properties of dense sodium

Based on the density functional theory, we systematically study the optical and electronic properties of the insulating dense sodium phase (Na-hp4) reported recently (Ma et al., 2009). The structure is found optically anisotropic. Through Bader analysis, we conclude that ionicity exists in the structure and becomes stronger with increasing pressure.

CHARACTERISTICS OF OXIDES FORMED FROM A SI0.5GE0.5

X-ray photoelectron spectroscopy (XPS) combined with Auger electron spectroscopy (AES) have been used to study the oxides from a Si0.5Ge0.5 alloy grown by molecular beam epitaxy (MBE). The oxidation was performed at 1000 degrees C wet atmosphere. The oxide consists of two layers: a mixed (Si,Ge)O-x layer near the surface and a pure SiOx layer underneath. Ge is rejected from the pure SiOx and piles up at the SiOx/SiGe interface. XPS analysis demonstrates that the chemical shifts of Si 2p and Ge 3d in the oxidized Si0.5Ge0.5 are significantly larger than those in SiO2 and GeO2 formed from pure Si and Ge crystals.

Sensitivity of Total-Dose Radiation Hardness of SIMOX Buried Oxides to Doses of Nitrogen Implantation into Buried Oxides

In order to improve the total-dose radiation hardness of the buried oxides(BOX) in the structure of separa tion-by-implanted-oxygen(SIMOX) silicon-on-insulator(SOI), nitrogen ions are implanted into the buried oxides with two different doses,2 × 1015 and 3 × 1015 cm-2 , respectively. The experimental results show that the radiation hardness of the buried oxides is very sensitive to the doses of nitrogen implantation for a lower dose of irradiation with a Co-60 source. Despite the small difference between the doses of nitrogen implantation, the nitrogen-implanted 2 × 1015 cm-2 BOX has a much higher hardness than the control sample (i. e. the buried oxide without receiving nitrogen implantation) for a total-dose irradiation of 5 × 104rad(Si), whereas the nitrogen-implanted 3 × 1015 cm-2 BOX has a lower hardness than the control sample. However,this sensitivity of radiation hardness to the doses of nitrogen implantation reduces with the increasing total-dose of irradiation (from 5 × 104 to 5 × 105 rad (Si)). The radiation hardness of BOX is characterized by MOS high-frequency (HF) capacitance-voltage (C-V) technique after the top silicon layers are removed. In addition, the abnormal HF C-V curve of the metal-silicon-BOX-silicon(MSOS) structure is observed and explained.