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]

Giant Zeeman splitting in manganese-doped ZnSe quantum spheres: Eight-band effective-mass calculations

We deduce the eight-band effective-mass Hamiltonian model for a manganese-doped ZnSe quantum sphere in the presence of the magnetic field, including the interaction between the conduction and valence bands, the spin-orbit coupling within the valence bands, the intrinsic spin Zeeman splitting, and the sp-d exchange interaction between the carriers and magnetic ion in the mean-field approximation. The size dependence of the electron and hole energy levels as well as the giant Zeeman splitting energies are studied theoretically. We find that the hole giant Zeeman splitting energies decrease with the increasing radius, smaller than that in the bulk material, and are different for different J(z) states, which are caused by the quantum confinement effect. Because the quantum sphere restrains the excited Landau states and exciton states, in the experiments we can observe directly the Zeeman splitting of basic states. At low magnetic field, the total Zeeman splitting energy increases linearly with the increasing magnetic field and saturates at modest field which is in agreement with recent experimental results. Comparing to the undoped case, the Zeeman splitting energy is 445 times larger which provides us with wide freedom to tailor the electronic structure of DMS nanocrystals for technological applications.

Magnetism and luminescence evolution due to nitrogen doping in manganese-gallium oxide nanowires

We report a new method for large-scale production of GaMnN nanowires, by annealing manganese-gallium oxide nanowires in flowing ammonia at high temperature. Microstructure analysis indicates that the GaMnN nanowires have wurtzite GaN structure without Mn precipitates or Mn-related second phases. Magnetism evolution due to nitrogen doping in manganese-gallium oxide nanowires was evaluated by magnetic measurements. Magnetic measurement reveals that the magnetization increases with the increase of nitrogen concentration. Ferromagnetic ordering exists in the GaMnN nanowires, whose Curie temperature is above room temperature. Luminescence evolution was investigated by the cathodoluminesence measurement for a single nanowire and photoluminescence measurement in a temperature range between 10 and 300 K. Experimental results indicate that optical properties can be modulated by nitrogen doping in manganese-gallium oxide nanowires. (c) 2005 Elsevier B.V. All rights reserved.

Magnetism and photoluminescence in manganese-gallium oxide nanowires with monoclinic and spinel structures

Manganese-gallium oxide nanowires were synthesized via in situ Mn doping during nanowire growth using a vapor phase evaporation method. The microstructure and composition of the products were characterized via transmission electron microscopy (TEM), field emission scanning electron microscopy (SEM), X-ray diffraction (XRD) and Raman spectroscopy. The field and temperature dependence of the magnetization reveal the obvious hysteresis loop and large magnitude of Curie-Weiss temperature. The photoluminescence of the manganese-gallium oxide nanowires were studied in a temperature range between 10 and 300 K. A broad green emission band was observed which is attributed to the T-4(1)-(6)A(1) transition in Mn2+ (3d(5)) ions. (c) 2005 Elsevier B.V. All rights reserved.

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.

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.