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91.
Jinchen Wei Lilai Jiang Menglin Huang Yuning Wu Shiyou Chen 《Advanced functional materials》2021,31(42):2104913
It is believed that promoting the fraction of ferroelectric orthorhombic phase (o-phase) through O-poor growth conditions can increase the spontaneous polarization of HfO2 and (Hf,Zr)O2 thin films. However, the first-principles calculations show that the growth may be limited by the easy formation of point defects in the orthorhombic and tetragonal phases of HfO2, ZrO2, and (Hf,Zr)O2. Their dominant defects, O interstitial (Oi) under O-rich conditions and O vacancy (VO) under O-poor condition, have low formation energies and quite high density (1016–1019 cm−3 for 800–1400 K growth temperature). Especially, Oi has negative formation energy in tetragonal HfO2 under O-rich condition, causing non-stoichiometry and limiting the crystalline-seed formation during o-phase growth. High-density defects can cause disordering of dipole moments and increase leakage current, both diminishing the polarization. These results explain the experimental puzzle that the measured polarization is much lower than the ideal value even in O-poor thin films and highlight that controlling defects is as important as promoting the o-phase fraction for enhancing ferroelectricity. The O-intermediate condition (average of O-rich and O-poor conditions) and low growth temperature are proposed for fabricating HfO2 and (Hf,Zr)O2 with fewer defects, lower leakage current, and stronger ferroelectricity, which challenges the belief that O-poor condition is optimal. 相似文献
92.
Among various carbon materials, diamond stands out due to excellent physical and chemical properties. In this work, we designed Dia@SiO2@Ag composites combining diamond micropowder and Ag nanoparticles by a simple chemical method and obtained stable substrate for surface enhanced Raman scattering (SERS) owing to its high surface-to-volume ratio, low density, as well as close bond between diamond and Ag. As-prepared Dia@SiO2@Ag presented high activity to detect crystal violet and rhodamine 6G molecules, which was demonstrated by significantly enhanced SERS spectra and high enhancement factor values (108-109). Moreover, Dia@SiO2@Ag also showed desired sensitivity, which was investigated by detection limit. Therefore, our study provided more theoretical support and broadened the functional applications of diamond, particularly in Raman detection. 相似文献
93.
Alberto Ballesteros Ester Laguna-Gutierrez Paula Cimavilla-Roman Maria Luisa Puertas Antonio Esteban-Cubillo Julio Santaren Miguel Angel Rodriguez-Perez 《应用聚合物科学杂志》2021,138(46):51373
In the present work blends of polystyrene (PS) with sepiolites have been produced using a melt extrusion process. The dispersion degree of the sepiolites in the PS has been analyzed by dynamic shear rheology and X-ray micro-computed tomography. Sepiolites treated with quaternary ammonium salts (O-QASEP) are better dispersed in the PS matrix than natural sepiolites (N-SEP) or sepiolites organo-modified with silane groups (O-SGSEP). A percolated network is obtained when using 6.0 wt% of O-QASEP, 8.0 wt% of N-SEP and 10.0 wt% of O-SGSEP. It has been shown that multiple extrusion processes have a negative effect on the polymer architecture. They produce a reduction in the length of the polymeric chains, and they do not lead to a better dispersion of the particles in the polymer matrix. Foams have been produced using a gas dissolution foaming process, where a strong effect of the dispersion degree on the cellular structure of the different foams was found. The effects on the cellular structure obtained by using different types of sepiolites, different contents of sepiolites and different extrusion conditions have been analyzed. The foams produced with the formulations containing O-QASEP present the lowest cell size and the most homogeneous cellular structures. 相似文献
94.
The fashionable Parr–Pearson (PP) atoms-in-molecule/bonding (AIM/AIB) approach for determining the exchanged charge necessary for acquiring an equalized electronegativity within a chemical bond is refined and generalized here by introducing the concepts of chemical power within the chemical orthogonal space (COS) in terms of electronegativity and chemical hardness. Electronegativity and chemical hardness are conceptually orthogonal, since there are opposite tendencies in bonding, i.e., reactivity vs. stability or the HOMO-LUMO middy level vs. the HOMO-LUMO interval (gap). Thus, atoms-in-molecule/bond electronegativity and chemical hardness are provided for in orthogonal space (COS), along with a generalized analytical expression of the exchanged electrons in bonding. Moreover, the present formalism surpasses the earlier Parr–Pearson limitation to the context of hetero-bonding molecules so as to also include the important case of covalent homo-bonding. The connections of the present COS analysis with PP formalism is analytically revealed, while a numerical illustration regarding the patterning and fragmentation of chemical benchmarking bondings is also presented and fundamental open questions are critically discussed. 相似文献
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Manika Chaudhary Milan Singh Ashwani Kumar Yogendra K. Gautam Anil K. Malik Yogesh Kumar Beer Pal Singh 《Ceramics International》2021,47(2):2094-2106
The current research work presents a facile and cost–effective co-precipitation method to prepare doped (Co & Fe) CuO and undoped CuO nanostructures without usage of any type of surfactant or capping agents. The structural analysis reveals monoclinic crystal structure of synthesized pure CuO and doped-CuO nanostructures. The effect of different morphologies on the performance of supercapacitors has been found in CV (cyclic voltammetry) and GCD (galvanic charge discharge) investigations. The specific capacitances have been obtained 156 (±5) Fg?1, 168(±5) Fg?1 and 186 (±5) Fg?1 for CuO, Co-doped CuO and Fe-doped CuO electrodes, respectively at scan rate of 5 mVs?1, while it is found to be 114 (±5) Fg?1, 136 (±5) Fg?1 and 170 (±5) Fg?1 for CuO, Co–CuO and Fe–CuO, respectively at 0.5 Ag-1 as calculated from the GCD. The super capacitive performance of the Fe–CuO nanorods is mainly attributed to the synergism that evolves between CuO and Fe metal ion. The Fe-doped CuO with its nanorods like morphology provides superior specific capacitance value and excellent cyclic stability among all studied nanostructured electrodes. Consequently, it motivates to the use of Fe-doped CuO nanostructures as electrode material in the next generation energy storage devices. 相似文献
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