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Intermediate bands in type-II silicon clathrate with Cu and Ag guest atoms
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Magnetotransport properties of the single-crystalline nodal-line semimetal candidates Ca T X ( T = Ag , Cd ; X = As , Ge )
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Origin of Novel Diffusions of Cu and Ag in Semiconductors: The Case of CdTe
Abstract not provided
Mode Specific Electronic Friction in Dissociative Chemisorption on Metal Surfaces: H 2 on Ag(111)
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FY18Q2 Quarterly Report: Radiation Enhanced Diffusion of Ag, Ag-Pd, Eu, and Sr in Neutron Irradiated PyC/SiC Diffusion Couples
Obtaining accurate diffusion kinetics in materials representative of those found in tristructural-isotopic (TRISO) coated particle fuel is needed to predict the diffusive release of fission products in reactor. Planar diffusion couples with representative pyrocarbon (PyC) and silicon carbide (SiC) layers are being produced using the same fluidized-bed chemical vapor deposition (FBCVD) technology used to produce TRISO particles from the first irradiation experiment of the Advanced Gas Reactor (AGR) Fuel Qualification and Development Program. The layer properties of the planar diffusion couples are tailored to meet the specified PyC density and microstructure of the SiC layer as defined by the AGR program. The influence of these variables on diffusion is also being explored by producing PyC and SiC variants.
FY18Q1 Quarterly Report: Radiation Enhanced Diffusion of Ag, Ag-Pd, Eu, and Sr in Neutron Irradiated PyC/SiC Diffusion Couples
Obtaining accurate diffusion kinetics in materials representative of those found in tristructural-isotopic (TRISO) coated particle fuel is needed to predict the diffusive release of the same fission products in reactor. Planar diffusion couples with representative pyrocarbon (PyC) and silicon carbide (SiC) layers are being produced using the same fluidized-bed chemical vapor deposition (FB-CVD) technology used to produce TRISO particles from the first irradiation experiment of the Advanced Gas Reactor Fuel Qualification and Development Program (AGR). The layer properties of the planar diffusion couples are tailored to meet the specified PyC density and microstructure of the SiC layer as defined by the AGR program. The influence of these variables on diffusion is also being explored by producing PyC and SiC variants. The pathway to producing the diffusion couples is discussed.
FY18Q3 Quarterly Report: Radiation Enhanced Diffusion of Ag, Ag-Pd, Eu, and Sr in Neutron Irradiated PyC/SiC Diffusion Couples
Obtaining accurate diffusion kinetics in materials representative of those found in tristructural-isotopic (TRISO) coated particle fuel is needed to predict the diffusive release of fission products in reactor. Planar diffusion couples with representative pyrocarbon (PyC) and silicon carbide (SiC) layers are being produced using the same fluidized-bed chemical vapor deposition (FBCVD) technology used to produce TRISO particles from the first irradiation experiment of the Advanced Gas Reactor (AGR) Fuel Qualification and Development Program. The layer properties of the planar diffusion couples are tailored to meet the specified PyC density and microstructure of the SiC layer as defined by the AGR program. The influence of these variables on diffusion is also being explored by producing PyC and SiC variants. The pathway to producing the diffusion couples is discussed and builds upon efforts described in previous reports [1–3].
FY18Q4 Quarterly Report: Radiation Enhanced Diffusion of Ag, Ag-Pd, Eu, and Sr in Neutron Irradiated PyC/SiC Diffusion Couples
An improved understanding of the diffusion of select fission product systems in materials representative of tristructural-isotopic (TRISO) coated particle fuel are being sought to improve the safety and efficiency of high temperature gas-cooled reactors. Novel diffusion couple samples have been produced to explore diffusion under neutron irradiation and at temperatures representative of safety testing conditions. An update on the status of the neutron irradiation study and high temperature thermal testing is discussed which build upon prior reporting
Revisiting two thiophosphate compounds constituting d 0 transition metal HfP 2 S 6 and d 10 transition metal α-Ag 4 P 2 S 6 as multifunctional materials for combining second harmonic generation response and photocurrent response
Two acentric thiophosphate compounds, HfP 2 S 6 and α-Ag 4 P 2 S 6 , are revisited and studied as infrared nonlinear optical materials. HfP 2 S 6 and α-Ag 4 P 2 S 6 were structurally characterized without any property measurements. Here, in this work, HfP 2 S 6 and α-Ag 4 P 2 S 6 were synthesized via high temperature salt flux reactions. Low-temperature polymorph acentric α-Ag 4 P 2 S 6 was purified and grown as mm-sized crystals with the aid of AgBr flux. The AgBr flux was revealed to play an important role in stabilizing the acentric α-Ag 4 P 2 S 6 . The acentric α-Ag 4 P 2 S 6 transforms to centrosymmetric β-Ag 4 P 2 S 6 at 850(5) K, which is revealed by differential scanning calorimetry (DSC) analysis and powder X-ray diffraction experiments. HfP 2 S 6 and α-Ag 4 P 2 S 6 are discovered by UV-vis spectrum measurements as indirect bandgap semiconductors with bandgaps of 2.2(1) eV and 2.5(1) eV, respectively, which is supported by DFT calculations and TB-LMTO-ASA calculations. The bonding pictures of α-Ag 4 P 2 S 6 were studied by crystal orbital Hamilton population calculations (COHP) coupled with electron localization function (ELF) analysis. DFT calculations predict that HfP 2 S 6 and α-Ag 4 P 2 S 6 would exhibit different optical performances regardless of being constructed from identical [P 2 S 6 ] motifs. HfP 2 S 6 exhibits a low second harmonic generation (SHG) response, ~0.21 × AGS (for the sample of particle size of 25 μm). α-Ag 4 P 2 S 6 possesses moderate SHG response, ~0.61 × AGS (for the sample of particle size of 225 μm) coupled with a high laser damage threshold (LDT) of ~3.2 × AGS. Characteristics of high ambient stability, moderate bandgap and SHG response, type-I phase-matching capability, and high LDT together with the easy growth of large crystals make α-Ag 4 P 2 S 6 attractive for future infrared nonlinear optical applications. Photocurrent measurements found that α-Ag 4 P 2 S 6 and β-Ag 4 P 2 S 6 have high photocurrent response, 165 nA cm -2 and 135 nA cm -2 , respectively. α-Ag 4 P 2 S 6 is a new multifunctional material of the ternary Ag–P–S system, which combines nonlinear optical (NLO) properties and photocurrent response.
Defects responsible for abnormal n-type conductivity in Ag-excess doped PbTe thermoelectrics
Density functional calculations have been performed to investigate the role of Ag defects in PbTe thermoelectric materials. Ag-defects can be either donor, acceptor, or isovalent neutral defect. When Ag is heavily doped in PbTe, the neutral (Ag-Ag) dimer defect at Pb-site is formed and the environment changes to the Pb-rich/Te-poor condition. Under Pb-rich condition, the ionized Ag-interstitial defect (Ag{sub I}{sup +}) becomes the major donor. The formation energy of Ag{sub I}{sup +} is smaller than other native and Ag-related defects. Also it is found that Ag{sub I}{sup +} is an effective dopant. There is no additional impurity state near the band gap and the conduction band minimum. The charge state of Ag{sub I}{sup +} defect is maintained even when the Fermi level is located above the conduction band minimum. The diffusion constant of Ag{sub I}{sup +} is calculated based on the temperature dependent Fermi level, formation energy, and migration energy. When T > 550 K, the diffusion length of Ag within a few minutes is comparable to the grain size of the polycrystalline PbTe, implying that Ag is dissolved into PbTe and this donor defect is distributed over the whole lattice in Ag-excess doped polycrystalline PbTe. The predicted solubility of Ag{sub I}{sup +} well explains the increased electron carrier concentration and electrical conductivity reported in Ag-excess doped polycrystalline PbTe at T = 450–750 K [Pei et al., Adv. Energy Mater. 1, 291 (2011)]. In addition, we suggest that this abnormal doping behavior is also found for Au-doped PbTe.
Ag{sub 3}PO{sub 4}/ZnO: An efficient visible-light-sensitized composite with its application in photocatalytic degradation of Rhodamine B
Graphical abstract: The free OH radicals generated in the VB of ZnO play the primary role in the visible-light photocatalytic degradation of RhB in Ag{sub 3}PO{sub 4}/ZnO system. The accumulated electrons in the CB of Ag{sub 3}PO{sub 4} can be transferred to O{sub 2} adsorbed on the surface of the composite semiconductors and H{sub 2}O{sub 2} yields. H{sub 2}O{sub 2} reacts with electrons in succession to produce active ·OH to some extent. Display Omitted Highlights: ► Efficient visible-light-sensitized Ag{sub 3}PO{sub 4}/ZnO composites were successfully prepared. ► Effect of Ag{sub 3}PO{sub 4} content on the catalytic activity of Ag{sub 3}PO{sub 4}/ZnO is studied in detail. ► Rate constant of RhB degradation over Ag{sub 3}PO{sub 4}(3.0 wt.%)/ZnO is 3 times that of Ag{sub 3}PO{sub 4}. ► The active species in RhB degradation are examined by adding a series of scavengers. ► Visible light degradation mechanism of RhB over Ag{sub 3}PO{sub 4}/ZnO is systematically studied. -- Abstract: The efficient visible-light-sensitized Ag{sub 3}PO{sub 4}/ZnO composites with various weight percents of Ag{sub 3}PO{sub 4} were prepared by a facile ball milling method. The photocatalysts were characterized by XRD, DRS, SEM, EDS, XPS, and BET specific area. The ·OH radicals produced during the photocatalytic reaction was detected by the TA–PL technique. The photocatalytic property of Ag{sub 3}PO{sub 4}/ZnO was evaluated by photocatalytic degradation of Rhodamine B under visible light irradiation. Significantly, the results revealed that the photocatalytic activity of the composites was much higher than that of pure Ag{sub 3}PO{sub 4} and ZnO. The rate constant of RhB degradation over Ag{sub 3}PO{sub 4}(3.0 wt.%)/ZnO is 3 times that of single-phase Ag{sub 3}PO{sub 4}. The optimal percentage of Ag{sub 3}PO{sub 4} in the composite is 3.0 wt.%. It is proposed that the ·OH radicals produced in the valence band of ZnO play the leading role in the photocatalytic degradation of Rhodamine B by Ag{sub 3}PO{sub 4}/ZnO systems under visible light irradiation.