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1.
采用基于密度泛函理论的第一性原理赝势平面波方法对Sc、Ce单掺和共掺后CrSi2的几何结构、电子结构、复介电函数、吸收系数和光电导率进行了计算。结果表明:Sc、Ce掺杂CrSi2的晶格常数增大,带隙变小。本征CrSi2的带隙为0.386 eV,Sc、Ce单掺及共掺CrSi2的禁带宽度分别减小至0.245 eV、0.232 eV、0.198 eV,费米能级均向低能区移动进入价带。由于Sc的3d态电子和Ce的4f态电子的影响,Sc、Ce掺杂的CrSi2在导带下方出现了杂质能级。掺杂后的CrSi2介电函数虚部第一介电峰峰值增加且向低能方向移动,说明Sc、Ce掺杂使得CrSi2在低能区的光跃迁强度增强,Sc-Ce共掺时更明显。Sc、Ce掺杂的CrSi2吸收边在低能方向发生红移,在能量大于21.6 eV特别是在位于31.3 eV的较高能量附近,本征CrSi2几乎不吸收光子,Sc单掺和Sc-Ce共掺CrSi2吸收光子的能力有所增强,并在E=31.3 eV附近形成了第二吸收峰。说明掺杂Sc、Ce改善了CrSi2对红外和较高能区光子的吸收。在小于3.91 eV的低能区掺杂后的CrSi2光电导率增加。在20.01 eV<E<34.21 eV时,本征CrSi2光电导率为零,但Sc、Ce掺杂后的体系不为零,掺杂拓宽了CrSi2的光响应范围。研究结果为CrSi2基光电器件的应用与设计提供了理论依据。 相似文献
2.
Song Zi-Long Zhu Yun Liu Jing-Rui Guo Shu-Ke Gu Yu-Cheng Han Xinya Dong Hong-Qiang Sun Qi Zhang Wei-Hua Zhang Ming-Zhi 《Molecular diversity》2021,25(1):205-221
Molecular Diversity - Based on the strategy of diversity-oriented synthesis and the structures of natural product pimprinine and streptochlorin, two series of novel pimprinine derivatives... 相似文献
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磷酸酯类前药与原药相比,不仅能够提高药物靶向性、稳定性和生物利用度,减少药物毒副作用,还能掩蔽药物不适气味、提高水溶性从而改善给药途径。含羟基药物的磷酸酯化是该类药物前药设计的重要方法之一。本文根据中心磷原子的价态和化合物结构进行分类,综述了各种P(Ⅴ)四配位分子、P(Ⅲ)三配位分子和H-亚磷酸酯类化合物作为磷酸酯化试剂在磷酸酯类前药合成方法中的研究进展,并阐述了这些磷酸酯类药物的应用,最后总结了各类磷酸酯化试剂的优势与局限,并结合连续流反应技术应用案例展望了其发展趋势。 相似文献
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Song Zhang Luke A. Galuska Xiaodan Gu 《Journal of polymer science. Part A, Polymer chemistry》2022,60(7):1108-1129
Thin films with a nanometer-scale thickness are of great interest to both scientific and industrial communities due to their numerous applications and unique behaviors different from the bulk. However, the understanding of thin-film mechanics is still greatly hampered due to their intrinsic fragility and the lack of commercially available experimental instruments. In this review, we first discuss the progression of thin-film mechanical testing methods based on the supporting substrate: film-on-solid substrate method, film-on-water tensile tests, and water-assisted free-standing tensile tests. By comparing past studies on a model polymer, polystyrene, the effect of different substrates and confinement effect on the thin-film mechanics is evaluated. These techniques have generated fruitful scientific knowledge in the field of organic semiconductors for the understanding of structure–mechanical property relationships. We end this review by providing our perspective for their bright prospects in much broader applications and materials of interest. 相似文献
7.
Yang Gang Wang Yanhui Yang Xueying Pan Yuelong Liu Yu Cheng Jianfeng Jiang Qiao Tuo Xianguo 《Journal of Radioanalytical and Nuclear Chemistry》2022,331(5):2135-2145
Journal of Radioanalytical and Nuclear Chemistry - The preparation of C30 concrete for a cavernous waste repository under construction in China and its Cs(I) adsorption performance were... 相似文献
8.
We reported a chalcogenide glass-based rib waveguide fabricated using photolithography and dry etching method. A commercial software(COMSOL Multiphysics) was used to optimize the waveguide structure and the distribution of the fundamental modes in the waveguide based on the complete vector finite component. We further employed thermal annealing to optimize the surface and sidewalls of the rib waveguides. It was found that the optimal annealing temperature for Ge As Se S films is 220℃, and the roughness of the films could be significantly reduced by annealing. The zero-dispersion wavelength(ZDW) could be shifted to a short wavelength around ~2.1 μm via waveguide structural optimization, which promotes supercontinuum generation with a short wavelength pump laser source. The insertion loss of the waveguides with cross-sectional areas of 4.0 μm×3.5 μm and 6.0 μm×3.5 μm was measured using lens fiber and the cut-back method. The propagation loss of the 220℃ annealed waveguides could be as low as 1.9 d B/cm at 1550 nm. 相似文献
9.
Dake Hu Tianqi Zhao Xiaofan Ping Husong Zheng Lei Xing Xiaozhi Liu Jingying Zheng Lifei Sun Lin Gu Chenggang Tao Dong Wang Liying Jiao 《Angewandte Chemie (Weinheim an der Bergstrasse, Germany)》2019,131(21):7051-7055
Two‐dimensional (2D) PtSe2 shows the most prominent layer‐dependent electrical properties among various 2D materials and high catalytic activity for hydrogen evolution reaction (HER), and therefore, it is an ideal material for exploring the structure–activity correlations in 2D systems. Here, starting with the synthesis of single‐crystalline 2D PtSe2 with a controlled number of layers and probing the HER catalytic activity of individual flakes in micro electrochemical cells, we investigated the layer‐dependent HER catalytic activity of 2D PtSe2 from both theoretical and experimental perspectives. We clearly demonstrated how the number of layers affects the number of active sites, the electronic structures, and electrical properties of 2D PtSe2 flakes and thus alters their catalytic performance for HER. Our results also highlight the importance of efficient electron transfer in achieving optimum activity for ultrathin electrocatalysts. Our studies greatly enrich our understanding of the structure–activity correlations for 2D catalysts and provide new insight for the design and synthesis of ultrathin catalysts with high activity. 相似文献
10.
Nonlinear Dynamics - Paradoxical enhancement rather than reduction in firing activity induced by inhibitory effect is very important for both nonlinear dynamics and neuroscience. In the present... 相似文献