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1.
D. Sasireka E. Palaniyandi K. Iyakutti 《International journal of quantum chemistry》2004,99(3):142-152
Local lattice relaxation of substitutional donors in silicon investigated using self‐consistent multiple scattering Xα (MSXα) method within the framework of the standard muffin‐tin potential approximation is extended to substitutional donors in germanium and substitutional acceptors in both silicon and germanium. Incorporating the effect of lattice relaxation surrounding the impurity makes the model suitable for both shallow and deep levels. Chemical trends of some aspects of impurity states, such as local lattice relaxation and charge transfer, of the impurities both in silicon and germanium are inferred. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2004 相似文献
2.
Dehydrogenation of alcohols into aldehydes and ketones by Ru3(CO)12/PPh3 based homogeneous catalysis has been investigated as an alternative for the classical Oppenauer oxidation. Several catalytic systems have been screened in the Oppenauer-like oxidation of alcohols. A systematic study of various combinations of Ru3(CO)12, mono- and bidentate ligands and hydride acceptors was performed to enable dehydrogenation of primary alcohols to stop at the aldehyde stage. Among many H-acceptors screened, diphenylacetylene (tolane) proved the most suitable judged from its smooth reduction. Electron rich and deficient analogues of tolane have been synthesized and, based on competition experiments between these H-acceptors, a tentative catalytic cycle for the Ru3(CO)12/PPh3-catalyzed dehydrogenations has been proposed. 相似文献
3.
The recent progress of wide bandgap (WBG) donor polymers for non-fullerene polymer solar cells (NF-PSCs) were reviewed in detail, which was classified by D-type and D-A type molecular backbones to discuss the related structure-property correlations and put forward an outlook for future innovations. 相似文献
4.
Yuntong Guo Zhenyu Chen Jinfeng Ge Jintao Zhu Jinna Zhang Yuanyuan Meng Qinrui Ye Shijie Wang Fei Chen Wei Ma Ziyi Ge 《Advanced functional materials》2023,33(47):2305611
Material design of guest acceptor is always a big challenge for improving the efficiency of ternary organic solar cells (OSCs). Here, a pair of isomeric nonfullerene acceptors based on quinoxaline core, Qx–p-C7H8O and Qx–m-C7H8O, is designed and synthesized. By moving the alkoxy chain attached on side phenyl from meta-position to para-position, both π–π stacking distance and crystallinity are enhanced simultaneously. They obtain the uplifted lowest unoccupied molecular orbital level. Compared to Qx–m-C7H8O, Qx–p-C7H8O exhibits wider absorption spectrum and higher extinction coefficient. Using D18-Cl:N3 as host materials, the addition of guest acceptor Qx–p-C7H8O significantly improves the power conversion efficiency (PCE) from 17.61% to 18.49% because of higher open-circuit voltage (0.875 V) and short-circuit current density (27.85 mA cm−2). This can be attributed to the faster exciton dissociation, more balanced carrier mobility, fine fiber morphology, and lower energy loss in the ternary devices. However, Qx–m-C7H8O-based ternary device achieves relatively low PCE of 17.17% because this device shows extremely low electron mobility. The results indicate that molecular stacking, film morphology, etc., can be effectively modulated by fine-tuning the side chains of guest materials, which may be an effective design rule for further improving the PCE of OSCs. 相似文献
5.
Qunping Fan Ruijie Ma Zhaozhao Bi Xunfan Liao Baohua Wu Sen Zhang Wenyan Su Jin Fang Chao Zhao Cenqi Yan Kai Chen Yuxiang Li Chao Gao Gang Li Wei Ma 《Advanced functional materials》2023,33(8):2211385
Here, a near-infrared (NIR)-absorbing small-molecule acceptor (SMA) Y-SeNF with strong intermolecular interaction and crystallinity is developed by combining selenophene-fused core with naphthalene-containing end-group, and then as a custom-tailor guest acceptor is incorporated into the binary PM6:L8-BO host system. Y-SeNF shows a 65 nm red-shifted absorption compared to L8-BO. Thanks to the strong crystallinity and intermolecular interaction of Y-SeNF, the morphology of PM6:L8-BO:Y-SeNF can be precisely regulated by introducing Y-SeNF, achieving improved charge-transporting and suppressed non-radiative energy loss. Consequently, ternary polymer solar cells (PSCs) offer an impressive device efficiency of 19.28% with both high photovoltage (0.873 V) and photocurrent (27.88 mA cm−2), which is one of the highest efficiencies in reported single-junction PSCs. Notably, ternary PSC has excellent stability under maximum-power-point tracking for even over 200 h, which is better than its parental binary devices. The study provides a novel strategy to construct NIR-absorbing SMA for efficient and stable PSCs toward practical applications. 相似文献
6.
Zhe Zhang Zhixiang Li Peiran Wang Hongbin Chen Kangqiao Ma Yunxin Zhang Tainan Duan Chenxi Li Zhaoyang Yao Bin Kan Xiangjian Wan Yongsheng Chen 《Advanced functional materials》2023,33(22):2214248
Developing new polymerized small molecular acceptor (PSMA) is pivotal for improving the performance of all-polymer solar cells. On the basis of this newly developed CH-series small molecule acceptors, two PSMAs are reported herein (namely PZC16 and PZC17, respectively). To reduce the molecular torsion caused by the traditional aromatic π-bridges, non-aromatic conjugated units (ethynyl for PZC16 and vinylene for PZC17) are adopted as the linkers and their effect on the photo-physical properties as well as the device performance are systematically investigated. Both polymer acceptors exhibit co-planar molecular conformation, along with broad absorption ranges and suitable energy levels. In comparison with the PM6:PZC16 film, the PM6:PZC17 film exhibits more uniform phase separation in morphology with a distinct bi-continuous network and better crystallinity. The PM6:PZC17-binary-based devices exhibit a satisfactory PCE of 16.33%, significantly higher than 9.22% of the PZC16-based devices. Impressively, PM6:PZC17-based large area device (ca. 1 cm2) achieves an excellent PCE of 15.14%, which is among the top performance for reported all-polymer solar cells (all-PSCs). 相似文献
7.
Jiefeng Hai Yuanxia Song Ling Li Xin Liu Xiaoyu Shi Zhuoyue Huang Guangming Qian Zhenhuan Lu Jiangsheng Yu Huawei Hu Shangshang Chen 《Advanced functional materials》2023,33(19):2213429
The elaborate balance between the open-circuit voltage (VOC) and the short-circuit current density (JSC) is critical to ensure efficient organic solar cells (OSCs). Herein, the chalcogen containing branched chain engineering is employed to address this dilemma. Three novel nonfullerene acceptors (NFAs), named BTP-2O , BTP-O-S , and BTP-2S , featuring different peripheral chalcogen containing branched chains are synthesized. Compared with symmetric BTP-2O and BTP-2S grafting two alkoxy or alkylthio branched chains, the asymmetric BTP-O-S grafting one alkoxy and one alkylthio branched chains shows mediate absorption range, applicable miscibility, and favorable crystallinity. Benefiting from the enhanced π–π stacking and charge transport, an optimal power conversion efficiency (PCE) of 17.3% is obtained for the PM6: BTP-O-S -based devices, with a good balance between VOC (0.912 V) and JSC (24.5 mA cm−2), and a high fill factor (FF) of 0.775, which is much higher than those of BTP-2O (16.1%) and BTP-2S -based (16.4%) devices. Such a result represents one of the highest efficiencies among the binary OSCs with VOC surpassing 0.9 V. Moreover, the BTP-O-S -based devices fabricated by using green solvent yield a satisfactory PCE of 17.1%. This work highlights the synergistic effect of alkoxy and alkylthio branched chains for high-performance OSCs by alleviating voltage loss and enhancing FF. 相似文献
8.
A new structure of dicyanodistyrylbenzene-naphthalimide-based nonfullerene acceptor NIDCSN was synthesized and characterized to have a favorable electron accepting property and versatile processability in various organic solvents. The nonfullerene all-small-molecule solar cells comprising p-DTS(FBTTh2)2 as the donor and NIDCSN as the acceptor exhibited a maximum power conversion efficiency of 3.45% with a remarkable open-circuit voltage of 1.04 V, together with similar device performances when fabricated in five different solvents including environmentally benign non-halogenated ones. 相似文献
9.
Xuejiao Tang Haitao Liao Tao Zheng Pan Yin Prof. Jing Cao Assoc. Prof. Xiaoying Zeng Dr. Chao Weng Prof. Ping Shen 《Chemistry (Weinheim an der Bergstrasse, Germany)》2021,27(58):14508-14519
Two dithienocyclopentafluorene-based small-molecule acceptors (SMAs) were developed that feature methylene-functionalized conjugated side chains, to study the effect of arylmethylene substitution and its number on structure, optoelectronic properties and device performance. Results showed that two SMAs have better absorption properties and planarity, lower bandgaps and higher LUMOs compared with the control SMA without conjugated side chains. The synthesized SMAs were tested in polymer solar cells for examples of their applicability. This work argues that the introduction of methylene-functionalized conjugated side chains has great potential in tuning molecular structure, optoelectronic properties, device physics and photovoltaic performance of SMAs. 相似文献
10.
Tailorable PC71BM Isomers: Using the Most Prevalent Electron Acceptor to Obtain High‐Performance Polymer Solar Cells
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Xin‐Xing Zhan Xin Zhang Si‐Min Dai Shu‐Hui Li Xu‐Zhai Lu Dr. Lin‐Long Deng Prof. Su‐Yuan Xie Prof. Rong‐Bin Huang Prof. Lan‐Sun Zheng 《Chemistry (Weinheim an der Bergstrasse, Germany)》2016,22(52):18709-18713
Despite being widely used as electron acceptor in polymer solar cells, commercially available PC71BM (phenyl‐C71‐butyric acid methyl ester) usually has a “random” composition of mixed regioisomers or stereoisomers. Here PC71BM has been isolated into three typical isomers, α‐, β1‐ and β2‐PC71BM, to establish the isomer‐dependent photovoltaic performance on changing the ternary composition of α‐, β1‐ and β2‐PC71BM. Mixing the isomers in a ratio of α/β1/β2=8:1:1 resulted in the best power conversion efficiency (PCE) of 7.67 % for the polymer solar cells with PTB7:PC71BM as photoactive layer (PTB7=poly[[4,8‐bis[(2‐ethylhexyl)oxy]benzo[1,2‐b:4,5‐b′]dithiophene‐2,6‐diyl][3‐fluoro‐2‐[(2‐ethylhexyl)carbonyl]thieno[3,4‐b]thiophenediyl]]). The three typical PC71BM isomers, even though sharing similar LUMO energy levels and light absorption, render starkly different photovoltaic performances with average‐performing PCE of 1.28–7.44 % due to diverse self‐aggregation of individual or mixed PC71BM isomers in the otherwise same polymer solar cells. 相似文献