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1.
The structural, electronic and optical properties of rocksalt Mg1xZnxO and wurtzite Zn1xMgxO with the concentration of Zn and Mg varying from 0.125 to 0.875 were investigated using density functional theory (DFT), DFT+U, linear response theory and the Bethe–Salpeter equation. According to the experimental band gap for varied concentrations of magnesium and zinc, modeling the supercell was utilized for the varied concentrations of Mg/Zn/O compounds in order to not only avoid constructing the complicated interface systems that are observed in the experiments but also take into account the excitonic effects that usually require huge computational resources. From the calculated density of states, the Zn states are highly related to the edge of the conduction band minimum and responsible for the width of bandgap. In addition, the contribution of Zn–d states is below expectations as they are located away from the VBM. As for the optical response, an increase in Zn concentration would cause a red-shifted spectrum, on the whole. In contrast, the higher concentration of Mg also triggers the blue-shift of the optical spectrum. In addition, anisotropic properties could be found in the spectrum with consideration of the excitonic effects, whereas there is no apparent difference in optical response based on linear response theory. In addition, the optical features of this work reflect the characteristic peaks of the literature around the absorption onset.  相似文献   

2.
To understand the effects of thermal annealing on the structure of GexAsySe1−x−y thin films, the thermal evolution of these films was measured by the in situ X-ray diffraction (XRD) at different temperature (773 K or 1073 K) in a vacuum (10−1 Pa) environment. The entire process of crystallization can be observed by using in situ XRD, which is from the appearance of a crystal structure to melting liquid-state and ultimately to the disappearance of the amorphous structure. In the crystallized process, the corresponding state-transition temperatures Tx (the onset crystallization temperature), Tl (the transition temperature from glassy-state to liquid-state), Tp (peak crystallization temperature) are linear with MCN (Mean Coordination Number). In order to obtain information about changes in the amorphous structural origin of the anneal-induced material, the samples were analyzed by in situ Raman spectroscopy. Analysis of the results through decomposing the Raman spectra into different structural units showed that the Ge−Ge, As−As, or Se−Se homopolar bonds as the nonequilibrium minority carriers could be found in films. It suggests that the formation of these bonds cannot be completely suppressed in any case, as one falls and another rises.  相似文献   

3.
The electronics related to the fifth generation mobile communication technology (5G) are projected to possess significant market potential. High dielectric constant microwave ceramics used as filters and resonators in 5G have thus attracted great attention. The Ba6−3x(Sm1−yNdy)8+2xTi18O54 (x = 2/3) ceramic system has aroused people’s interest due to its underlying excellent microwave dielectric properties. In this paper, the relationships between the dielectric constant, Nd-doped content, sintering temperature and the density of Ba6−3x(Sm1−yNdy)8+2xTi18O54 (x = 2/3) ceramics were studied. The linear regression equation was established by statistical product and service solution (SPSS) data analysis software, and the factors affecting the dielectric constant have been analyzed by using the enter and stepwise methods, respectively. It is found that the model established by the stepwise method is practically significant with Y = −71.168 + 6.946x1 + 25.799x3, where Y, x1 and x3 represent the dielectric constant, Nd content and the density, respectively. According to this model, the influence of density on the dielectric constant is greater than that of Nd doping concentration. We bring the linear regression analysis method into the research field of microwave dielectric ceramics, hoping to provide an instructive for the optimization of ceramic technology.  相似文献   

4.
In this study, we report a low-temperature approach involving a combination of a sol–gel hydrothermal method and spark plasma sintering (SPS) for the fabrication of cubic phase ZrW2−xMoxO8 (0.00 ≤ x ≤ 2.00) bulk ceramics. The cubic-ZrW2−xMoxO8 (0.00 ≤ x ≤ 1.50) bulk ceramics were successfully synthesized within a temperature range of 623–923 K in a very short amount of time (6–7 min), which is several hundred degrees lower than the typical solid-state approach. Meanwhile, scanning electron microscopy and density measurements revealed that the cubic-ZrW2−xMoxO8 (0.00 ≤ x ≤ 1.50) bulk ceramics were densified to more than 90%. X-ray diffraction (XRD) results revealed that the cubic phase ZrW2−xMoxO8 (0.00 ≤ x ≤ 1.5) bulk ceramics, as well as the sol–gel-hydrothermally synthesized ZrW2−xMoxO7(OH)2·2H2O precursors correspond to their respective pure single phases. The bulk ceramics demonstrated negative thermal expansion characteristics, and the coefficients of negative thermal expansion were shown to be tunable in cubic-ZrW2−xMoxO8 bulk ceramics with respect to x value and sintering temperature. The cubic-ZrW2−xMoxO8 solid solution can thus have potential applications in electronic devices such as heat sinks that require regulation of thermal expansion.  相似文献   

5.
Titanium oxide coatings have been deposited by the sol-gel dip-coating method. Crystallization of titanium oxide coatings was then achieved through thermal annealing at temperatures above 400 °C. The structural properties and surface morphology of the crystallized coatings were studied by micro-Raman spectroscopy and atomic force microscopy, respectively. Characterization technique, based on least-square fitting to the measured reflectance and transmittance spectra, is used to determine the refractive indices of the crystallized TiO2 coatings. The stability of the synthesized sol was also investigated by dynamic light scattering particle size analyzer. The influence of the thermal annealing on the optical properties was then discussed. The increase in refractive index with high temperature thermal annealing process was observed, obtaining refractive index values from 1.98 to 2.57 at He-Ne laser wavelength of 633 nm. The Raman spectroscopy and atomic force microscopy studies indicate that the index variation is due to the changes in crystalline phase, density, and morphology during thermal annealing.  相似文献   

6.
In this work, the stability of Sr2(FeMo)O6−δ-type perovskites was tailored by the substitution of Mo with Ti. Redox stable Sr2Fe1.4TixMo0.6−xO6−δ (x = 0.1, 0.2 and 0.3) perovskites were successfully obtained and evaluated as potential electrode materials for SOFCs. The crystal structure as a function of temperature, microstructure, redox stability, and thermal expansion properties in reducing and oxidizing atmospheres, oxygen content change, and transport properties in air and reducing conditions, as well as chemical stability and compatibility towards typical electrolytes have been systematically studied. All Sr2Fe1.4TixMo0.6−xO6−δ compounds exhibit a regular crystal structure with Pm-3m space group, showing excellent stability in oxidizing and reducing conditions. The increase of Ti-doping content in materials increases the thermal expansion coefficient (TEC), oxygen content change, and electrical conductivity in air, while it decreases the conductivity in reducing condition. All three materials are stable and compatible with studied electrolytes. Interestingly, redox stable Sr2Fe1.4Ti0.1Mo0.5O6−δ, possessing 1 μm grain size, low TEC (15.3 × 10−6 K−1), large oxygen content change of 0.72 mol·mol−1 between 30 and 900 °C, satisfactory conductivity of 4.1–7.3 S·cm−1 in 5% H2 at 600–800 °C, and good transport coefficients D and k, could be considered as a potential anode material for SOFCs, and are thus of great interest for further studies.  相似文献   

7.
Thin films of Cd1−xMgxO (CdMgO) (0 ≤ x ≤ 1) were investigated by depositing the films on glass substrates using the co-evaporation technique. The structural, surface morphological, optical, and electrical characteristics of these films were studied as a function of Mg content after annealing at 350 °C. The XRD analysis showed that the deposited films had an amorphous nature. The grain size of the films reduced as the Mg concentration increased, as evidenced by the surface morphology, and EDAX supported the existence of Mg content. It was observed that as the films were annealed, the transmittance of the CdMgO films saw an increase of up to 85%. The blue shift of the absorption edge was observed by the increase of Mg content, which was useful for enhancing the efficiency of solar cells. The optical band gap increased from 2.45 to 6.02 eV as the Mg content increased. With increased Mg content, the refractive index reduced from 2.49 to 1.735, and electrical resistivity increased from 535 Ω cm to 1.57 × 106 Ω cm.  相似文献   

8.
All-inorganic Sb-perovskite has become a promising material for solar cell applications owing to its air stability and nontoxic lead-free constitution. However, the poor morphology and unexpected (001) orientation of Sb-based perovskite films strongly hinder the improvement of efficiency. In this work, two-dimensional Cs3Sb2ClxI9−x with (201) preferred orientation has been successfully fabricated by introducing thiourea (TU) to the precursor solution. The presence of the C=S functional group in TU regulates the crystallization dynamics of Cs3Sb2I9−xClx films and generates the (201) preferred orientation of Cs3Sb2ClxI9−x films, which could effectively improve the carrier transport and film morphology. As a result, the Cs3Sb2I9−xClx perovskite solar cells (PSCs) delivered a power conversion efficiency (PCE) of 2.22%. Moreover, after being stored in nitrogen at room temperature for 60 days, the devices retained above 87.69% of their original efficiency. This work demonstrates a potential pathway to achieve high-efficiency Sb-based PSCs.  相似文献   

9.
In this study, we fabricated and characterized uniform multi-cation perovskite FAxMA1−xPbI3 films. We used the dynamic spin-coating method to control the cation ratio of the film by gradually increasing the FA+, which replaced the MA+ in the films. When the FA+ concentration was lower than xFA ~0.415 in the films, the stability of the multi-cation perovskite improved. Above this concentration, the film exhibited δ-phase FAPbI3 in the FAxMA1−xPbI3 films. The formation of δ-phase FAPbI3 disturbed the homogeneity of the photoluminescence spatial distribution and suppressed the absorption spectral bandwidth with the increasing bandgap. The precise control of the cation ratio of multi-cation perovskite films is necessary to optimize the energy-harvesting performance.  相似文献   

10.
An A‑ and B‑site substitutional study of SrFeO3−δ perovskites (A’xA1−xB’yB1−yO3−δ, where A = Sr and B = Fe) was performed for a two‑step solar thermochemical air separation cycle. The cycle steps encompass (1) the thermal reduction of A’xSr1−xB’yFe1−yO3−δ driven by concentrated solar irradiation and (2) the oxidation of A’xSr1−xB’yFe1−yO3−δ in air to remove O2, leaving N2. The oxidized A’xSr1−xB’yFe1−yO3−δ is recycled back to the first step to complete the cycle, resulting in the separation of N2 from air and concentrated solar irradiation. A-site substitution fractions between 0 ≤ x ≤ 0.2 were examined for A’ = Ba, Ca, and La. B-site substitution fractions between 0 ≤ y ≤ 0.2 were examined for B’ = Cr, Cu, Co, and Mn. Samples were prepared with a modified Pechini method and characterized with X-ray diffractometry. The mass changes and deviations from stoichiometry were evaluated with thermogravimetry in three screenings with temperature- and O2 pressure-swings between 573 and 1473 K and 20% O2/Ar and 100% Ar at 1 bar, respectively. A’ = Ba or La and B’ = Co resulted in the most improved redox capacities amongst temperature- and O2 pressure-swing experiments.  相似文献   

11.
Cd1−xZnxTe (0 ≤ x ≤ 0.1) ingots were obtained by Bridgman’s method using two different speeds in order to find the optimal conditions for single-crystalline growth. Crystalline quality was studied by chemical etching, the elemental composition by wavelength dispersive spectroscopy (WDS), tellurium (Te) precipitates/inclusions concentration by differential scanning calorimetry (DSC), optical transmission by Fourier transformed infrared spectrometry (FTIR), and band gap energy (Egap) by photoluminescence (PL). It was observed that the ingots grown at a lower speed were those of the best crystalline quality, having at most three grains of different crystallographic orientation. The average dislocations density in all of them were similar and correspond to materials of good quality. EPMA results indicated that the homogeneity in the composition was excellent in the ingots central part. The concentration of Te precipitates/inclusions in all ingots was below the instrument (DSC) detection limit, 0.25% wt/wt. In the case of wafers from Cd0.96Zn0.04Te and Cd0.90Zn0.10Te ingots, the optical transmission was better than that of commercial materials and varied between 60% and 70%, while for pure CdTe, the transmission range was between 50% and 55%, the latter being decreased by the presence of Te precipitates/inclusions. The band gap energy Eg of different wafers was experimentally obtained by PL measurements at 76 K. We observed that Eg increased with the Zn concentration of the wafers, following a linear regression comparable to those proposed in the literature, and consistent with the results obtained with other techniques.  相似文献   

12.
The results of the study of the three-component system of CuO–V2O5–Ta2O5 oxides showed, inter alia, that in the air atmosphere in one of its cross-sections, i.e., in the CuV2O6–CuTa2O6 system, a new substitutional solid solution with the general formula CuTa2−xVxO6 and homogeneity range for x > 0.0 and x ≤ 0.3 is formed. The influence of the degree of incorporation of V5+ ions into the CuTa2O6 crystal lattice in place of Ta5+ ions on the unit cell volume, thermal stability and IR spectra of the obtained solid solution was determined. Moreover, the value of the band gap energy of the CuTa2−xVxO6 solid solution was estimated in the range of 0.0 < x ≤ 0.3, and on this basis, the new solid solution was classified as a semiconductor. On the basis of the research results, the studied system of CuO–V2O5–Ta2O5 oxides was also divided into 12 subsidiary subsystems.  相似文献   

13.
Materials from theA2M3O12 family are known for their extensive chemical versatility while preserving the polyhedral-corner-shared orthorhombic crystal system, as well as for their consequent unusual thermal expansion, varying from negative and near-zero to slightly positive. The rarest are near-zero thermal expansion materials, which are of paramount importance in thermal shock resistance applications. Ceramic materials with chemistry Al2−xInxW3O12 (x = 0.2–1.0) were synthesized using a modified reverse-strike co-precipitation method and prepared into solid specimens using traditional ceramic sintering. The resulting materials were characterized by X-ray powder diffraction (ambient and in situ high temperatures), differential scanning calorimetry and dilatometry to delineate thermal expansion, phase transitions and crystal structures. It was found that the x = 0.2 composition had the lowest thermal expansion, 1.88 × 10−6 K−1, which was still higher than the end member Al2W3O12 for the chemical series. Furthermore, the AlInW3O12 was monoclinic phase at room temperature and transformed to the orthorhombic form at ca. 200 °C, in contrast with previous reports. Interestingly, the x = 0.2, x = 0.4 and x = 0.7 materials did not exhibit the expected orthorhombic-to-monoclinic phase transition as observed for the other compositions, and hence did not follow the expected Vegard-like relationship associated with the electronegativity rule. Overall, compositions within the Al2−xInxW3O12 family should not be considered candidates for high thermal shock applications that would require near-zero thermal expansion properties.  相似文献   

14.
In the present work, the structures and magnetic properties of (Nd, Pr, Ce) 2Fe14B/α-Fe nanocomposite magnets were thoroughly investigated. The microwave annealing was applied to achieve a uniform heating effect and uniform grains. Microwave annealing is more favorable to obtain α-Fe phase than conventional annealing, which leads to the enhanced coercivity of hysteresis loops. The coercivity of nanocomposite magnets was 245 kA/m after annealing at 2000 W for 10 min.  相似文献   

15.
The design of new oxide compounds that can be used as oxygen- or proton-conducting electrolytes for solid oxide fuel cells is actively in progress. Despite the intensive research activities regarding electrolytes with perovskite/fluorite structures, the search for other structural alternatives is of paramount importance. In this study we focus on a novel material with significantly improved properties for the electrochemical purposes. The two-layered BaNd2In2O7 perovskite with a Ruddlesden–Popper structure was investigated as a protonic conductor for the first time. In detail, its local structure, water uptake, and the ionic (O2−, H+) conductivity were comprehensively studied. The nature of rare-earth elements (M = La, Nd) in the structure of BaM2In2O7 on the structural and transport properties was revealed. The presented analysis showed that the composition of BaNd2In2O7 is nearly pure proton conductor below 350 °C. This work opens up a new way in the design of protonic conductors with double-layered perovskite structure.  相似文献   

16.
In this paper, we used differential scanning calorimetry (DSC), high-temperature X-ray diffraction (HT-XRD), and confocal scanning laser microscopy (CSLM) to investigate the Li2O–Al2O3–SiO2 glass crystallization process. At 943 K, lithium disilicate (Li2Si2O5) phase crystals began to precipitate in the Li2O–Al2O3–SiO2 glass with a crystal size of 50–70 nm. At the temperature of 1009 K, petalite (LiAlSi4O10) crystals began to precipitate in the vitreous phase, forming composite spherical crystals of LiAlSi4O10 and Li2Si2O5 with size in the range of 90–130 nm. Furthermore, the Kissinger method and KAS method of the JMAK model were used to calculate the crystallization activation energy and the Avrami index “n”. It was found that the precipitation mechanism of the two kinds of crystals is whole crystallization; accordingly, the selection of crystallization heat treatment system was guided to determine the nucleation and crystallization temperature.  相似文献   

17.
In this study, a polymer nanocomposite is synthesized using magnetic and conducting fillers for enhanced electromagnetic interference (EMI) shielding. Alfa-ferrite (α-Fe2O3) nanoparticles with minimal multiwalled carbon nanotube (MWCNT) as low as 5 weight % in combination with variable concentrations of graphene nanoplatelets (GNP) are used as fillers in low-density polyethylene (LDPE) polymer matrix. Nanofillers and the polymer matrix are characterized by various techniques such as XRD, SEM, color mapping, EDAX, TGA, etc. The EMI shielding efficiency of the LDPE-based nanocomposites is tested using Vector Network Analyzer (VNA). The results showed that composite with LDPE:MWCNT:GNP:α-FO-50:5:40:5 displayed enhanced EMI shielding (in X-band (8.2–12.4 GHz) compared to other concentrations studied. This is due to the superior ohmic, dielectric, and magnetic losses at this particular composition and to the synergism amongst the filler. An attenuation of 99.99% was achieved for 5% α-Fe2O3. The mechanistic aspects of the shielding are discussed using permittivity, conductivity, and attenuation.  相似文献   

18.
A calcium carbonate (CaCO3)-based coating with gamma-C2S (γ-C2S) as the main carbonatable binder is proposed to protect the metal substrate against corrosion in this paper. Here, the morphology and phase assemblage of the coatings are studied by scanning electron microscopy (SEM) and X-ray diffraction (XRD), and the corrosion resistance of the coating is evaluated by electrochemical impedance spectroscopy (EIS) and X-ray photoelectron spectroscopy (XPS). Results show that the carbonated coating has excellent properties in terms of ultraviolet (UV) aging resistance, salt fog resistance, and electrochemical corrosion resistance. The porosity of deposited coating on steel substrates decreases by 47.1% after carbonation due to the compacted calcium carbonate formation, which is recognized as a self-compacting process during carbonation. The coating also exhibits rapid strength development within the first 2 h of carbonation; both the CO2 uptake efficiency and degree of carbonation (DOC) can reach more than 95% of the total CO2 uptake efficiency and final DOC values. This study provides a novel insight to extend the category of inorganic coating with additional benefits of CO2 solidification.  相似文献   

19.
La1−xSrxTiO3+δ has attracted much attention as an important perovskite oxide. However, there are rare reports on its optical properties, especially reflectivity. In this paper, its structural and optical properties were studied. The X-ray diffraction, X-ray photoelectron spectroscopy, scanning electron microscopy and spectrophotometer were used to characterize the sample. The results show that with increasing Sr concentration, the number of TiO6 octahedral layers in each “slab” increases and the crystal structure changes from layered to cubic structure. A proper Sr doping (x = 0.1) can increase the reflectivity, reaching 95% in the near infrared range, which is comparable with metal Al measured in the same condition. This indicates its potential applications as optical protective coatings or anti-radiation materials at high temperatures.  相似文献   

20.
Transmembrane 16A (TMEM16A, anoctamin1), 1 of 10 TMEM16 family proteins, is a Cl channel activated by intracellular Ca2+ and membrane voltage. This channel is also regulated by the membrane phospholipid phosphatidylinositol 4,5-bisphosphate [PI(4,5)P2]. We find that two splice variants of TMEM16A show different sensitivity to endogenous PI(4,5)P2 degradation, where TMEM16A(ac) displays higher channel activity and more current inhibition by PI(4,5)P2 depletion than TMEM16A(a). These two channel isoforms differ in the alternative splicing of the c-segment (exon 13). The current amplitude and PI(4,5)P2 sensitivity of both TMEM16A(ac) and (a) are significantly strengthened by decreased free cytosolic ATP and by conditions that decrease phosphorylation by Ca2+/calmodulin-dependent protein kinase II (CaMKII). Noise analysis suggests that the augmentation of currents is due to a rise of single-channel current (i), but not of channel number (N) or open probability (PO). Mutagenesis points to arginine 486 in the first intracellular loop as a putative binding site for PI(4,5)P2, and to serine 673 in the third intracellular loop as a site for regulatory channel phosphorylation that modulates the action of PI(4,5)P2. In silico simulation suggests how phosphorylation of S673 allosterically and differently changes the structure of the distant PI(4,5)P2-binding site between channel splice variants with and without the c-segment exon. In sum, our study reveals the following: differential regulation of alternatively spliced TMEM16A(ac) and (a) by plasma membrane PI(4,5)P2, modification of these effects by channel phosphorylation, identification of the molecular sites, and mechanistic explanation by in silico simulation.

TMEM16A (anoctamin1) plays a wide range of physiological roles in diverse cell types, including contraction of smooth muscle and gastrointestinal motility, secretion of Cl in epithelial cells, detection of noxious heat in nociceptive neurons, modulation of neuronal excitability, and regulation of cell volume (1). TMEM16A channels, from a family of 10 anoctamin proteins (TMEM16A–K), continuously monitor the concentration of intracellular Ca2+ and function as Ca2+-activated Cl channels (24). Several splice variants of TMEM16A generated by combinatorial inclusion or exclusion of four exon segments, a, b, c, and d (57), display unique electrophysiological properties in tissues. Segments a and b lie in the N terminus, and segments c and d lie in the first intracellular loop of TMEM16A. Among the four segments, it is known that b and c help regulate the cytosolic Ca2+ sensitivity and voltage dependence of channel gating. For example, inclusion of the b-segment results in decreased channel sensitivity to intracellular Ca2+ rise, whereas skipping of the c-segment reduces channel activity and also impairs Ca2+ sensitivity (5, 8, 9). In addition to inclusion or skipping of each segment, calmodulin (1013), phosphorylation (1416), protons (1719), and lipids (2027) also impact on the gating of TMEM16A channels.Phosphatidylinositol 4,5-bisphosphate [PI(4,5)P2] is a key signaling phospholipid in the inner leaflet of the plasma membrane. It acts as a cofactor that regulates many types of ion channels and receptors (2830), and thus depletion of membrane PI(4,5)P2 by the activation of either phospholipase C (PLC) or phosphoinositide 5-phosphatases leads to decreases or increases in gating activity of ion channels. Of the TMEM16 family, TMEM16A, TMEM16B, and TMEM16F are ion channels best known to be modulated by PI(4,5)P2 (2127, 31). Several studies showed that PI(4,5)P2 is required for sustained TMEM16A channel activity and stabilizes the Ca2+-bound open state of the channels (23, 24, 32). Further work located a PI(4,5)P2 regulatory region and demonstrated how PI(4,5)P2 interacts with TMEM16A to regulate channel gating by performing computational simulation. Le et al. (25) proposed that channel activation and desensitization are mediated by two distinct structural modules; one is a PI(4,5)P2-binding module formed by putative PI(4,5)P2-binding residues of TMs 3–5 located near the cytoplasmic membrane interface and another is a Ca2+-binding module of TMs 6–8 involved in the primary opening of the channel pore by Ca2+. Yu et al. (26) identified three key binding sites involved in TMEM16A–PI(4,5)P2 interaction. When PI(4,5)P2 interacts with these binding residues, which form networks with each other, it affects TMEM16A channel gating as a result of the conformational change of TM6.In our study, using exogenous lipid phosphatase tools and mutagenesis, we found that PI(4,5)P2 differentially regulates channel activity depending on the TMEM16A splice variant. In addition, we found that the presence or absence of intracellular ATP is a key determinant of the PI(4,5)P2 sensitivity of TMEM16A. Through structural analysis partly based on a recent cryogenic electron microscopy (cryo-EM) structure of TMEM16A, we also confirmed that phosphorylation of serine 673 by CaMKII allosterically regulates the structure of a PI(4,5)P2 interaction site in the RDR domain of TMEM16A(ac) near to transmembrane segment 3 (TM3). Together, our data reveal a molecular mechanism of TMEM16A channel regulation by PI(4,5)P2, demonstrating that PI(4,5)P2-dependent TMEM16A channel activation can be allosterically modulated by phosphorylation and alternative splicing.  相似文献   

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