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用量子化学从头算方法在B3LYP/6 311G 的水平上 ,研究了RuH2 和RuN2 可能的电子组态和光谱性质 .结果表明 ,RuH2 的3 B2 和5Σ-态对应于静电作用的物理吸附态 .RuN2 的一重态和三重态的计算结果跟钌单晶面上的实验值相接近 .而RuN2 在C∞v对称性时 ,五重态5Σ-的计算频率比实验值稍低 .在C2v对称性时 ,五重态的计算频率值则更低 ,3 B2 和5A1态不能稳定存在 相似文献
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Efficient heterojunction organic photovoltaic (OPV) cells are fabricated based on copper tetra-methyl phthalocyanine (CuMePc) as donor and fullerene (C60) as acceptor. The power conversion efficiency of CuMePc/C60 OPV cell (2.52%) is increased by 88% compared with that of the non-peripheral substituted copper phthalocyanine (CuPc)/C60 OPV cell (1.34%). The introduction of methyl substituent leads to stronger π–π interaction of CuMePc (~ 3.5 ?) than that of CuPc (~ 3.8 ?). The efficiency improvement is attributed to the enhanced carrier mobility of CuMePc thin film (1.1×10-3 cm2/V·s) and better film morphology by introducing methyl groups into the periphery of CuPc molecule. 相似文献
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Improving the performance of polymer solar cells by adjusting the crystallinity and nanoscale phase separation 下载免费PDF全文
In this paper, we report a high-performance P3HT/PCBM bulk-heterojunction solar cell with a power conversion efficiency of 4.85% fabricated by adjusting the polymer crystallinity and nanoscale phase separation using an ultrasonic irradiation mixing approach for the polymer. The grazing incidence X-ray diffraction, UV/Vis spectroscopic, and atomic force microscopic measurement results for the P3HT/PCBM blend films reveal that the P3HT/PCBM film fabricated by ultrasonic irradiation mixing of the P3HT and PCBM solutions for 10 min has a higher degree of crystallinity, a higher absorption efficiency, and better phase separation, which together account for the higher charge transport properties and photovoltaic cell performance. 相似文献
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It is found that ultrathin poly(3-hexylthiophene) (P3HT) film with a 2.5 nm-thick layer exhibits a higher mobility of 5.0× 10-2 cm2/V-s than its bulk counterpart. The crystalline structure of the as-fabricated ultrathin P3HT layer is verified by atomic force microscopy as well as grazing incidence X-ray diffraction. Transient measurements of the as-fabricated transistors reveal the influence of the interface traps on charge transport. These results are explained by the trap energy level distribution at the interface manipulated by layers of polymer film. 相似文献
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F离子对钌基氨合成催化剂活性的影响 总被引:2,自引:0,他引:2
以MgO为载体,分别用KF,KNO3,BaF2和BaO为促进剂前驱体制备钌基氨合成催化剂,并用X射线衍射(XRD)、高分辨透射电子显微镜(HRTEM)和催化剂性能评价等方法考察了不同促进剂前驱体对钌基氨合成催化剂的影响.结果表明,电负性比氯大的氟的引入能提高催化剂的活性,在KF-Ru/MgO催化剂中,F与载体的O发生交换,改变了载体的结构和表面性质,从而导致金属载体相互作用情况的不同以及金属分散度的提高,因而有利于催化活性的提高.同时,当F以BaF2的形态存在时也能提高催化活性. 相似文献
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Non-peripherally octaalkyl-substituted nickel phthalocyanines used as non-dopant hole transport materials in perovskite solar cells 下载免费PDF全文
This report presents two non-perihperally octaalkyl-substituted nickel phthalocyanines (NiPcs), namely, NiEt2Pc and NiPr2Pc, for use as dopant-free hole transport materials in perovskite solar cells (PSCs). The length extension of the alkyl chains from ethyl to propyl significantly tunes the NiPcs' energy levels, thus reducing charge carrier recombination at the perovskite/hole transport layer (HTL) interface and leading to higher open-circuit voltage (VOC) and short-circuit current density (JSC) observed for the NiPr2Pc-based PSC. And higher charge carrier mobility, higher thin film crystallinity, and lower surface roughness of the NiPr2Pc HTL compared with that of the NiEt2Pc one also lead to higher JSC and fill factor (FF) observed for the NiPr2Pc-based device. Consequently, the NiPr2Pc-based PSC exhibits a higher power conversion efficiency (PCE) of 14.07% than that of the NiEt2Pc-based device (8.63%). 相似文献
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