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Temperature Dependence of the Lattice Parameters of Cu2?–?xSe (0.03 ≤ x ≤ 0.23) Powders Fabricated by Mechanochemical Synthesis
摘要： The Cu2 – xSe (0.03 ≤ x ≤ 0.23) powders fabricated by mechanochemical synthesis have been studied by X-ray diffraction. The in situ study has been carried out for the temperature dependences of the lattice parameters, the structures, and the phase compositions of the powders in the temperature range 25–350°C. The powder compositions are shown to differ from the charge compositions and are shifted to lower copper concentrations. The estimation of peak half-widths of the cubic β phase indicates an increase in the structure imperfection after the phase transition from the α phase to the β phase of Cu2 – xSe at ~140°C. It is shown that the superpositions of the subtraction solutions (copper vacancies) and interstitials solutions (copper atoms in interstitial sites), whose proportion is changed as a function of temperature and the deviation from stoichiometry, are in the thermodynamic equilibrium in the copper selenide solid solution at room temperature. The change in the slope of the dependence of the lattice parameter of the powder Cu2 – xSe samples on the composition (0.03 ≤ x ≤ 0.23) in the temperature range 25–350°C enables the suggestion that interstitial copper atom concentration increases with temperature and deviation from stoichiometry.
关键词： phase transition,lattice parameters,mechanochemical synthesis,Cu2 – xSe,X-ray diffraction,thermodynamic equilibrium
更新于2025-09-23 15:21:01
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Misfit-Dislocation Distributions in Heteroepitaxy: From Mesoscale Measurements to Individual Defects and Back
摘要： We provide an in-depth characterization of the dislocation distribution in partially relaxed Si0.92Ge0.08/Si(001) films. This is achieved by an innovative and general method, combining two state-of-the-art characterization techniques through suitable modeling. After having inferred the dislocation positions from transmission-electron-microscopy images, we theoretically reproduce scanning-x-ray-diffraction-microscopy tilt maps measured on the very same region of the sample. We obtain a nearly perfect match between model predictions and experimental data. As a result, we claim that it is possible to establish a local, direct correlation between the dislocations revealed by the transmission-electron-microscopy analysis and the measured lattice tilt distribution.
关键词： heteroepitaxy,dislocation distribution,scanning x-ray diffraction microscopy,transmission electron microscopy,lattice tilt distribution
更新于2025-09-23 15:21:01
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Physicala??Chemical Properties of Self-Assembled Structures in Solution of Zinc Phthalocyanine and Bis-3-pentyl-PTCDI Derivative
摘要： For the first time, in this work, we succeed in synthesizing in solution a novel supramolecular self-assembled zinc phthalocyanine (ZnPc) and N,N′-bis(3-pentyl)-perylene-3,4,9,10-bis(dicarboximide) (bis-3-pentyl-PTCDI) system with improved light absorption and phosphorescence lifetime of the charge separated states up to 2.5 ms. Moreover, the structural and optical properties of undoped and doped with iodine ZnPc thin films were investigated by X-ray diffraction, X-ray photoelectron spectroscopy, Fourier transform infrared spectroscopy, Raman analysis, and UV?vis spectroscopy. Analysis of ZnPc:I2:bis-3-pentyl-PTCDI blend in a 2:1 ratio shows that sandwich complexes between them result in improved bulk properties as compared to those of the single-component systems.
关键词： light absorption,Fourier transform infrared spectroscopy,UV?vis spectroscopy,bis-3-pentyl-PTCDI,X-ray diffraction,supramolecular self-assembly,X-ray photoelectron spectroscopy,zinc phthalocyanine,phosphorescence lifetime,Raman analysis
更新于2025-09-23 15:19:57
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Dynamics of Instability in Plasmonic Response of Nanostructured Gold Thin Films on Ambient Ageing
摘要： Instability in the plasmonic response of nanostructured gold (Au) thin films on ambient ageing has been investigated. Different types of Au nanostructures (island, percolated, and continuous thin film) are obtained at the early stage of thin film growth by variation in film thickness using sputtering technique. Absorbance spectra of as-deposited island Au film shows a systematic blue-shift in the localized surface plasmon resonance (LSPR) peak position on ageing. The rate of blue-shift in the LSPR peak position is fitted with single-exponential decay function to analyze the dynamics of the plasmonic response. The as-deposited percolated Au film displays a transformation of broadened plasmonic response into a wavelength independent absorbance profile on ageing. The immersion of a new plasmonic band in the absorbance spectra is noted for continuous Au thin film on ageing. The change in plasmonic responses of nanostructured Au thin films on ambient ageing is found to be directly correlated with the re-organization of the surface morphology. Finally, ageing-induced solid-state dewetting and crystallization are found to be the main responsible processes of the underlying mechanism for morphological re-organizations, leading to change in the plasmonic response of the nanostructured Au thin films.
关键词： X-ray reflectivity,Grazing incidence X-ray diffraction,Localized surface plasmon resonance,Thin film ageing,Transmission electron microscopy
更新于2025-09-23 15:19:57
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RBS/C, XRR, and XRD Studies of Damage Buildup in Er‐Implanted ZnO
摘要： Accumulation and transformation of defects formed in bulk ZnO crystals at room temperature upon 300 keV Er ions bombardment have been thoroughly examined using complementary techniques: Rutherford Backscattering Spectrometry in ion Channeling mode (RBS/C), X-Ray Reflectivity (XRR), and X-Ray Diffraction (XRD). Evaluation of RBS/C spectra has been performed using Monte Carlo (MC) simulations (McChasy software). Two defect types have been indicated: point defects (randomly displaced atoms, RDA) and extended ones (edge dislocations, DIS). Depth-distributions of RDA and DIS turned out to be shifted toward deeper regions of ZnO crystals (relative to Er-ions range) while DIS are localized even deeper than RDA. The MC simulations reveal three regions of defects accumulation separated by two regions of rapid defects transformation occurring at a certain critical Er fluence. Strain, suggested to be a driving force of defect transformation, has been determined using simulations of the XRD profiles based on the dynamical theory of X-ray diffraction (MROX software). The presented research can help to better understand the interaction between impurity Er ions and ZnO target atoms during the implantation process. Hence, implantation conditions, for example, for luminescence purpose may now be more efficiently chosen based on the results discussed.
关键词： Monte Carlo simulations,defects analysis,X-ray reflectivity,ion channeling,dynamical theory of X-ray diffraction
更新于2025-09-23 15:19:57
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The Phase Behavior in the Active Layer of Small Molecule Organic Photovoltaics: The State Diagram of p-DTS(FBTTh <sub/>2</sub> ) <sub/>2</sub> :PC <sub/>71</sub> BM
摘要： A comprehensive study was undertaken to obtain a more fundamental understanding of the phase behavior of the p-DTS(FBTTh2)2:PC71BM system, used in small molecule organic solar cells, with a strong focus on the amorphous phase and its influence on crystallinity. Three dedicated thermal protocols were used in combination with advanced thermal analysis, solid-state NMR, and wide angle X-ray diffraction. Rapid cooling, to avoid structure formation and gain insight in the amorphous phase, and slow cooling, to promote structure formation, were used as limiting cases to explain the intermediate behavior after device processing from solution. A complete state diagram was developed and the glass transition (Tg) - composition relationship was determined. In the case of slow cooling and the procedure used for device processing, the rapid crystallization of p-DTS(FBTTh2)2 leads to an enrichment of the amorphous phase in PC71BM, increasing its Tg and causing vitrification of the mixed amorphous phase before crystallization when the total amount of PC71BM exceeds 70 wt%. The common processing additive 1,8-diiodooctane (DIO) was found to lead to a lower p-DTS(FBTTh2)2 crystallinity and smaller average crystal size. More importantly, it acts as a strong plasticizer, lowering Tg significantly and thus reducing the morphological stability of the p-DTS(FBTTh2)2:PC71BM mixtures.
关键词： p-DTS(FBTTh2)2:PC71BM,glass transition temperature,wide angle X-ray diffraction,phase behavior,crystallinity,amorphous phase,small molecule organic photovoltaics,thermal analysis,solid-state NMR,1,8-diiodooctane (DIO)
更新于2025-09-23 15:19:57
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Interfacial engineering and film-forming mechanism of perovskite films revealed by synchrotron-based GIXRD at SSRF for high-performance solar cells
摘要： Organic-inorganic hybrid perovskites as promising light-harvesting materials have been the focus of scientific research and development of photovoltaics recently. Especially, metal halide perovskites currently become one of the most competitive candidates for the fabrication of solar cells with record certified efficiency over 25%. Despite the high efficiency, many fundamental questions remain unclear and need to be addressed at both the material and device levels, such as weaker stability, poorer reproducibility, easier degradation influenced by water, oxygen, thermal factors, and so on. Based on recent reports, interfacial engineering plays a crucial role in controlling the behavior of the charge carriers and in growing high quality, defect-free perovskite crystals, therefore helping to enhance device performance and operational stability. However, little attention has been paid to the interface interaction mechanism among carrier transport layers and perovskite active layer. It is extremely urgent to explore the perovskite interfaces in details and to find out how its interface structure is relative to the efficiency and hysteresis in perovskites solar cells. Based on the Shanghai Synchrotron Radiation Facility (SSRF), we have established an advanced perovskite photovoltaic device preparation and in-line test system, developed a series of unique surface diffraction analysis methods based on ex situ and in situ grazing incidence X-ray diffraction (GIXRD), and reported a large number of novel synchrotron radiation results on crystallization of the perovskite photovoltaics films. Our main investigations are aimed to deeply in-situ study the perovskite film growth dynamics using synchrotron radiation GIXRD technology in combination with a customized mini online glove box (c(H2O,O2)<1 ppm) and temperature-humidity control equipment, and so on., which should provide solid theoretical background and point to the useful direction for designing and fabricating high-performance perovskites solar cells. Moreover, a multi-functional joint characterization technology that in-situ GIXRD simultaneously combines with conventional characterization methods at synchrotron radiation beamline station must be put on the agenda in future research, which greatly promotes much more comprehensive and intuitive understanding of the nucleation, microcrystallization, and degradation mechanisms of perovskite heterojunction films, and therefore further optimizing their chemical synthesis strategies at the molecular level for functional materials.
关键词： Growth dynamics,Perovskites solar cells,Device performance,Grazing incidence X-ray diffraction,In-situ study
更新于2025-09-23 15:19:57
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revealed by high-energy x-ray diffraction
摘要： We explore the evolution of the structural phase transition of (Sr, Ca)3Ir4Sn13, a model system to study the interplay between structural quantum criticality and superconductivity, by means of high-energy x-ray diffraction measurements at high pressures and low temperatures. Our results confirm a rapid suppression of the superlattice transition temperature T ? against pressure, which extrapolates to zero at a critical pressure of ≈1.79(4) GPa. The temperature evolution of the superlattice Bragg peak in Ca3Ir4Sn13 reveals a drastic decrease of the intensity and an increase of the linewidth when T → 0 K and p → pc. Such anomaly is likely associated with the emergence of quantum fluctuations that disrupt the formation of long-range superlattice modulation. The revisited temperature-pressure phase diagram of (Sr, Ca)3Ir4Sn13 thus highlights the intertwined nature of the distinct order parameters present in this system and demonstrates some similarities between this family and the unconventional superconductors.
关键词： high-energy x-ray diffraction,structural phase transition,superconductivity,quantum criticality,quantum fluctuations
更新于2025-09-23 15:19:57
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Development and characterization of TlGaSe2 thin film-based photodetector for visible-light photodetector applications
摘要： In current work a thermal evaporation technique has been employed to fabricate the thin films from the grown TlGaSe2 single crystal and investigated. X-ray diffraction study revealed the formation of polycrystalline films of monoclinic crystal system. The crystallite size was estimated to be 11 nm. Atomic force and scanning electron microscopy studies shows the nanocrystalline film fabrication and the size of grain was estimated. Optical study shows that the grown film is about 55% transparent in 800–1500 nm region and possess a sharp absorption edge. The direct energy gap of TlGaSe2 films was estimated around 2.31 eV. The photo current of the fabricated TlGaSe2 photodetector increases about 6 times compare to dark when exposed under 5 mW/cm2 illumination. The fabricated detector possesses high external quantum efficiency of 158% and also the detectivity reached to 5.16 ? 1010 at V ? 10 V. The on/off behaviour of the device was also studied and found that the response time for growth and decay is 88 ms and 90 ms, respectively.
关键词： A. Thin film,D. optical properties,C. X-ray diffraction,B. thermal evaporation,D. electrical properties,D. photodetector
更新于2025-09-23 15:19:57
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A Report on Growth And Spectroscopic Studies on The L-Tartaric Acid Doped Potassium Dihydrogen Phosphate Non-Linear Optical Single Crystals
摘要： In recent years study of non-linear optical (NLO) materials is gaining rapid momentum due to their needs in several device applications. Potassium Dihydrogen Phosphate (KDP) is a well-known NLO material, whose non-linearity is enhanced by doping with amino acids. In this present study, single crystal of L-Tartaric acid doped potassium Dihydrogen phosphate (LTKDP) have been grown by slow evaporation method at room temperature. Good quality transparent crystals were obtained with 27-30 days. The crystallinity and cell parameters were characterized by X-ray diffraction analysis (XRD), the shifts in frequency assignments of various functional groups of KDP due to the addition of L-Tartaric acid was analysed by Fourier transform infrared (FTIR) and Fourier transform Raman spectroscopic studies. The dielectric constant and the dielectric loss of the single crystals were studied as a function of frequency. Kurtz- Perry power technique was employed to determine the Second Harmonic Generation (SHG) efficiency of LTKDP single crystal.
关键词： X-ray diffraction,SHG efficiency,L-Tartaric acid,slow evaporation method,FT-Raman,Potassium Dihydrogen Phosphate,FTIR,non-linear optical materials
更新于2025-09-23 15:19:57