Band-gap bowing and p-type doping of (Zn, Mg, Be)O wide-gap semiconductor alloys: a first-principles study

Using a first-principles band-structure method and a special quasirandom structure (SQS) approach, we systematically calculate the band gap bowing parameters and p-type doping properties of (Zn, Mg, Be)O related random ternary and quaternary alloys. We show that the bowing parameters for ZnBeO and MgBeO alloys are large and dependent on composition. This is due to the size difference and chemical mismatch between Be and Zn(Mg) atoms. We also demonstrate that adding a small amount of Be into MgO reduces the band gap indicating that the bowing parameter is larger than the band-gap difference. We select an ideal N atom with lower p atomic energy level as dopant to perform p-type doping of ZnBeO and ZnMgBeO alloys. For N doped in ZnBeO alloy, we show that the acceptor transition energies become shallower as the number of the nearest neighbor Be atoms increases. This is thought to be because of the reduction of p-d repulsion. The N-O acceptor transition energies are deep in the ZnMgBeO quaternary alloy lattice-matched to GaN substrate due to the lower valence band maximum. These decrease slightly as there are more nearest neighbor Mg atoms surrounding the N dopant. The important natural valence band alignment between ZnO, MgO, BeO, ZnBeO, and ZnMgBeO quaternary alloy is also investigated.

Optical and Electrical Properties of GaN.Mg Grown by MOCVD

Mg-doped GaN layers prepared by metalorganic chemical vapor deposition were annealed at temperatures between 550 and 950℃. Room temperature （RT） Hall and photoluminescence （PL） spectroscopy measurements were performed on the as-grown and annealed samples. After annealing at 850℃, a high hole concentration of 8 × 10~(17) cm~(-3) and a resistivity of 0. 8lΩ·cm are obtained. Two dominant defect-related PL emission bands in GaN.. Mg are investigated; the blue band is centered at 2. 8eV （BL） and the ultraviolet emission band is around 3.27eV （UVL）. The relative intensity of BL to UVL increases after annealing at 550℃, but decreases when theannealing temperature is raised from 650 to 850℃, and finally increases sharply when the annealing temperature is raised to 950C. The hole concentration increases with increased Mg doping, and decreases for higher Mg doping concentrations. These results indicate that the difficulties in achieving high hole concentration of 10~(18)cm~(-3) appear to be related not only to hydrogen passivation, but also to self-compensation.

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Beijing University of Technology (BJUT); Beijing Municipal Lab of Brain Informatics; Chinese Society of Radiology; National Natural Science Foundation of China (NSFC); State Administration of Foreign Experts Affairs

Electrochemical corrosion behavior of cast Mg-Al-RE-Mn Alloys in NaCl solution

The electrochemical corrosion behavior of Mg-6Al-0.4Mn and Mg-6Al-4RE-0.4Mn (RE = Mischmetal) alloys is investigated in 3.5% NaCl solution. The results of corrosion process, polarization behavior, and electrochemical impedance spectroscopy of the alloys reveal that Mg-6Al-4RE-0.4Mn exhibits enhanced corrosion resistance. The addition of RE stabilizes the solid solution and modifies the passive film through a finer microstructure.

The effect of La or Ce on ageing response and mechanical properties of cast Mg-Gd-Zr alloys

Mg-8Gd-0.6Zr-1RE (RE = La or Ce, wt.%) alloys were prepared by casting. The microstructures, age hardening behavior and mechanical properties were investigated. The results show that the addition of 1 wt.% La or Ce to a Mg-8Gd-0.6Zr alloy reduces the dendrite arm spacing and slightly improves the mechanical properties and age hardening response.

Microstructures and mechanical properties of the Mg-4.5Zn-xGd (x = 0, 2, 3 and 5) alloys

Microstructures and mechanical properties of the peak-aged Mg-4.5Zn-xGd (x = 0, 2, 3 and 5 wt.%) alloys have been investigated. The results showed that grain size increased with increasing Gd. Phase analysis showed that MgZn2 phase was observed in the Mg-4.5Zn alloy. While with Gd additions, Mg3Gd and Mg3Gd2Zn3 phases formed, and the volume fraction of the Mg3Gd2Zn3 phase increased with increasing Gd. Tensile test results indicated that the optimal mechanical properties were obtained in the Mg-4.5Zn-2Gd alloy, and the ultimate tensile strength and yield strength were 215 MPa and 121 MPa, respectively.

Structure and mechanical properties of extruded Mg-Gd based alloy sheet

The Mg-8Gd-2Y-1Nd-0.3Zn-0.6Zr (wt.%) alloy sheet was prepared by hot extrusion technique, and the structure and mechanical properties of the extruded alloy were investigated. The results show that the alloy in different states is mainly composed of alpha-Mg solid solution and secondary phases of Mg5RE and Mg24RE5 (RE = Gd, Y and Nd). At aging temperatures from 200 degrees C to 300 degrees C the alloy exhibits obvious age-hardening response. Great improvement of mechanical properties is observed in the peak-aged state alloy (aged at 200 degrees C for 60 h), the ultimate tensile strength (sigma(b)), tensile yield strength (sigma(0.2)) and elongation (epsilon) are 376 MPa, 270 MPa and 14.2% at room temperature (RT), and 206 MPa. 153 MPa and 25.4% at 300 degrees C, respectively, the alloy exhibits high thermal stability.

The microstructures and mechanical properties of cast Mg-Zn-Al-RE alloys

The microstructures and mechanical properties of cast Mg-Zn-Al-RE alloys with 4 wt.% RE and variable Zn and At contents were investigated. The results show that the alloys mainly consist of alpha-Mg, Al2REZn2, Al4RE and tau-Mg-32(Al,Zn)(49) phases. and a little amount of the beta-Mg17Al12 phase will also be formed with certain Zn and At contents. When increasing the Zn or At content, the distribution of the Al2REZn2 and Al4RE phases will be changed from cluster to dispersed, and the content of tau-Mg-32(Al,Zn)(49) phase increased gradually. The distribution of the Al2REZn2 and Al4RE phases, and the content of beta- or tau-phase are critical to the mechanical properties of Mg-Zn-Al-RE alloys.

Effect of La-Mg-based alloy addition on structure and electrochemical characteristics of Ti0.10Zr0.15V0.35Cr0.10Ni0.30 hydrogen storage alloy

Effect of La-Mg-based alloy (AB(5)) addition on Structure and electrochemical characteristics of Ti0.10Zr0.15V0.35Cr0.10Ni0.30 hydrogen storage alloy has been investigated systematically. XRD shows that the matrix phase structure is not changed after adding AB(5) alloy, however, the amount of the secondary phase increases with increasing AB(5) alloy content. The electrochemical measurements show that the plateau pressure Ti0.10Zr0.15V0.35Cr0.10Ni0.30 + x% La0.85Mg0.25Ni4.5Co0.35Al0.15 (X = 0, 1, 5, 10, 20) hydrogen storage alloys increase with increasing x, and the width of the pressure plateau first increases when x increases from 0 to 5 and then decreases as x increases further, and the maximum discharge capacity changes in the same trend.