ORGANIC ELECTRONICS
·
2014
·
IF 3.676
Sun-Sun Li,Ke-Jian Jiang,Fang Zhang,Jin-Hua Huang,Shao-Gang Li,Ming-Gong Chen,Lian-Ming Yang,Yan-Lin Song
Three diketopyrrolopyrrole (DPP) dyes ( ICD-3 , ICD-4 and ICD-5 ) with a D-π-A conjugation were designed and synthesized, where a symmetric phenyl-DPP-phenyl unit was used to connect a substituted diphenylamine and a thienyl acrylic acid, and two n -hexyl or 2-ethyl-hexyl chains were introduced on the periphery of the DPP macrocycle. The dyes were characterized by photophysical, electrochemical, and density functional theory calculations. Among the three dyes, the ICD-5 -based DSC afforded the best photovoltaic performance: a short circuit photocurrent density ( J sc ) of 16.34 mA/cm 2 , an open circuit voltage ( V oc ) of 753 mV, and a fill factor ( FF ) of 0.74, corresponding to an overall conversion efficiency ( η ) of 9.10% using I − / I 3 − redox couple-based liquid electrolyte under AM 1.5 conditions. The experimental results demonstrate that the DPP-based sensitizer is a promising option for DSCs, and rational molecular engineering is crucial for constructing highly efficient charge transfer sensitizers.
研究领域:
材料科学
·
能源技术
✓ 已验证
DOI
高影响因子
Solar RRL
·
2022
·Vol. 6
·期 11
·2200672
·
IF 9.173
Mingyuan Sun,Mingyu Ma,Yang Guo,Songyang Yuan,Hui Xiong,Ziyu Tan,Wenzhe Li,Jiandong Fan,Zhijun Ning
Despite tin perovskite showing excellent optoelectronic properties such as ideal bandgap and high carrier mobility, the intrinsic instability of tin perovskite due to the reaction with water and oxygen that significantly shadows its application. Herein, a molecule substituted with two fluorine atoms for the construction of low-dimensional tin perovskite is explored. Tin perovskite film based on this molecule shows much enhanced hydrophobicity, bringing much enhanced stability in atmosphere. The unencapsulated device can be kept over 200 h in atmospheric environment. In comparison to the instantaneous degradation of device performance for traditional 3D solar cells, no obvious degradation of device efficiency is observed under continuous operation in atmosphere without encapsulation over 10 h. Furthermore, the low-dimensional perovskite film exhibits a unique two-layer structure that can effectively passivate defects of the tin perovskite film. Accordingly, the power conversion efficiency (PCE) of Sn-perovskite solar cells realizes a remarkable enhancement by a factor of 45% and yields a PCE of 8.38%. This work indicates that molecular design of low-dimensional structure is a promising approach to improve the stability of tin perovskite.
研究领域:
材料科学
·
能源技术
✓ 已验证
DOI
高影响因子
ACS Applied Energy Materials
·
2021
·
IF 6.024
Chunfeng Mao,Yingjie Hu,Chenghan Yang,Chaochao Qin,Guomeng Dong,Yuming Zhou,Yiwei Zhang
Photocatalytic hydrogen evolution from water is an outstanding way to convert solar energy under the photocatalytic process. Unfortunately, traditional photocatalysts can not guarantee both the avoidance of charge recombination and the acceleration of electron transfer in hydrogen evolution reaction (HER). Therefore, it is a challenge to design catalysts for low charge recombination and fast electron transfer from a molecular perspective. Herein, covalent organic frameworks (COFs) with different rings such as a boric acid ring, nitrogen heterocyclic ring, and benzene ring were synthesized for the first time by changing the molecular structure. Importantly, COFs coupled to the benzene ring with a boric acid ring not only accelerate electron transfer by the conjugated system but also avoid electronic recombination because of the electron-deficient characteristics. The optimal HER was as high as 2789.46 μmol h–1·g–1. COFs are regulated at the molecular level by DFT calculation, which provides a method for the development of catalysts and analysis of the mechanism.
研究领域:
材料科学
·
化学
✓ 已验证
DOI
高影响因子
Small
·
2024
·
IF 13
Jun Zhu,Leyuan Tian,Dingyuan Yan,Dong Wang,Ben Zhong Tang
Exploiting single molecular species synchronously affording powerful second near-infrared (NIR-II) fluorescence, superior photoacoustic output, prominent reactive oxygen species generation, and satisfactory photothermal conversion is supremely appealing for phototheranostics, yet remains formidably challenging. In this work, electron donor/π-bridge engineering is implemented on the basis of 6,7-di(thiophen-2-yl)-[1,2,5]thiadiazolo[3,4- g ]quinoxaline moiety. The optimal molecule, namely TPATO-TTQ, is demonstrates to exhibit those notable features requested by exceptional phototheranostics, which are systematically elucidated through the depictions of excited-state energy dissipation pathways and the influence of intramolecular motion on the photophysical properties, with assistances of quantum chemical calculation and molecular dynamic simulation. By utilizing TPATO-TTQ nanoparticles, unprecedented performance on NIR-II fluorescence-photoacoustic-photothermal trimodal imaging-navigated type I photodynamic-photothermal synergistic therapy to orthotopic breast cancer is authenticates by the precise tumor diagnosis and complete tumor ablation.
研究领域:
生物医学工程
·
肿瘤学
·
光学成像
✓ 已验证
DOI
PubMed
高影响因子
ACS Applied Energy Materials
·
2023
·
IF 6.4
Jiaqi Xu,Zhoulin Ye,Zongcai Deng,Dongchu Chen,Qilang Lin,Dongyang Chen
Polymer batteries have attracted increasing attention because of their advantages of good flexibility, high compatibility with organic electrolytes, and high environmental friendliness. However, the low utilization rate of the redox-active units buried in polymeric network and the slow kinetics of the electrochemical reactions hinder their development. Herein, mono- and diviologen functionalities are attached to a tetramethylbiphenol-derived poly(arylene ether ketone) (TPAEK) by postmodification to yield two redox-active polymers MV-TPAEK and 2MV-TPAEK, respectively, and polymer electrodes are prepared by mixing them with N-doped carbon nanotubes without binders. When paired with the Li counter electrode, the MV-TPAEK and 2MV-TPAEK electrodes deliver specific discharge capacities of 93.3 and 95.4 mA h g–1, respectively, at a current rate of 0.1 C and maintain 36.1 and 42.3 mA h g–1, respectively, after 100 galvanostatic cycles. When the current rate is increased to 10 C, the specific discharge capacities are lowered to 13.9 and 25.8 mA h g–1, respectively, for the MV-TPAEK and 2MV-TPAEK electrodes due to the increased electrochemical polarizations. All of these results prove that the 2MV-TPAEK electrode is better than the MV-TPAEK electrode. When the counter electrode is changed to Na, the trend remains the same. Given the fact that the two polymers have an identical backbone, the improved electrochemical performance of 2MV-TPAEK may be ascribed to the larger mobility of the extended 2MV pendant, which is beneficial for the formation of more molecular voids and stacked intermediate structures for better charge transfer. This study paves the way for the molecular design of redox-active polymers for high-performance polymer batteries.
研究领域:
材料科学
·
电化学
·
高分子化学
✓ 已验证
DOI
高影响因子
JOURNAL OF MOLECULAR LIQUIDS
·
2023
·
IF 6
Tong Zhang,Fanghua Liang,Hongfei lin,Xurui li,Ran Chen,Pei Chen,Xinbing Chen,Zhongwei An
We synthesized heterocyclic liquid crystals with large birefringence and negative dielectric anisotropy, namely, 5–4-(2-(4-(alkoxy)phenyl)-2,3-difluorophenyl)benzo(d)oxazole derivatives ( nPFO ). These compounds display enantiotropic nematic mesophases with wide mesophase range of 45.9–84.0 °C (heating process) and 61.3–119.6 °C (cooling process). Compared with reference analogues of traditional benzoxazole compound 6PFB with different orientation of benzoxazole-terminated structure, the compounds nPFO roughly give lower melting points and clearing points because of their increased dihedral angle. Meanwhile, compounds nPFO show obviously large birefringence ( Δn, 0.28–0.39 and 0.39–0.48 for experimental measurement and DFT theoretical calculation, respectively) due to the enhanced π-conjugation caused by the ethynyl bridge group in molecules. Benefitting from the larger perpendicular dipole moments and orientation angles, nPFO displays negative dielectric anisotropy ( Δɛ ) ranging from −3.60 to −4.10. These compounds can endow a commercial negative LC mixture the larger Δ n and higher values of figure of merit, suggesting they are suitable dopant to further improve the performance of some commercial LC mixtures.
研究领域:
材料科学
·
化学
✓ 已验证
DOI
高影响因子
JACS Au
·
2023
·
IF 8
Liangwei Ma,Yiwei Liu,He Tian,Xiang Ma
The design and regulation of phosphors are attractive but challenging because of the spin-forbidden intersystem crossing (ISC) process. Here, a new perspective on the enhancement of the ISC is proposed and demonstrated. Different from current strategies, the ISC yield (ΦISC) is enhanced by decreasing the fluorescence radiative transition rate constant (kF) via rational molecular designing rather than boosting the spin–orbit coupling by decorating the molecular skeleton with a heavy atom, heteroatom, or carbonyl. The kF of the designed molecule in this case is associated with the substituent position of the methoxy group, which alters the distribution of the front orbitals. The S0 → S1 transition of these compounds evolves from a bright state to a dark state gradually with the variation of the substituent position, accompanied by the decrease of kF and increase of ΦISC. The fluorescence emission is switched to phosphorescence emission successfully by regulating the kF. This work provides an alternative strategy to design efficient room-temperature phosphorescence material.
研究领域:
材料科学
·
有机光电子学
·
光化学
·
分子设计
·
理论化学
✓ 已验证
DOI
高影响因子
INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES
·
2024
·
IF 7.7
Hongyu Pan,Mengtao Cheng,Zhenxing Li,Xiaomei Sun,Chunchao Han
Here, we optimized the active units of polysaccharides and investigated the conformational relationship between the polysaccharides and alcoholic liver disease (ALD) at the molecular level. We used data mining to screen polysaccharide structural parameters for ALD (PSP-ALD). Most ALD-resistant polysaccharides against ALD comprised glucose (Glc), mannose (Man), galactose (Gal), arabinose (Ara), and rhamnose (Rha). Additionally, (1 → 6)-, (1 → 3)-, and (1 → 4)- glycosidic linkages were mainly contained. Polysaccharides against ALD have a wide molecular weight distribution (2.1 × 10 3 Da - 9.6 × 10 7 Da). Based on the PSP-ALD analysis, six commercially available oligosaccharides were selected and their structures were built. After molecular docking, the binding affinities between stachyose and the key ALD targets were stronger, indicating that stachyose may be a polysaccharide-active unit against ALD (PAU-ALD). Furthermore, histological examination of liver tissue combined with serum levels of alanine aminotransferase (ALT), aspartate aminotransferase (AST), and triglycerides (TG) showed that stachyose had a significant protective effect against ALD in mice. In summary, we optimized a PAU-ALD and developed a method for studying the structure-activity relationship between polysaccharides and ALD at the molecular level, which provides a new research direction for the development and utilization of polysaccharides and their clinical applications in ALD.
研究领域:
分子生物学
·
药理学
·
生物信息学
·
医学
✓ 已验证
DOI
PubMed
高影响因子
Molecular Systems Design & Engineering
·
2024
·
IF 3.2
Junheng Chen,Haoteng Lin,Xintong Wang,Dinggui He,Baoyi Luo,Yuanyuan Guo,Wangqiao Chen,Guofu Zhou
Electrowetting display (EWD) is among the most promising reflective display technologies due to its full-color capabilities and fast video-speed performance. The colored EWD inks are typically prepared by dissolving soluble organic dyes in non-polar solvents, which significantly influence the color performance, electro-optical behaviour, and longevity of EWD devices. In this study, density functional theory (DFT) at the PBE1PBE/6-31G* level and time-dependent density functional theory (TD-DFT) at the M06-2X/6-31G* level were utilized to calculate a series of benzobisthiadiazole-based donor-acceptor-donor (D-A-D) type near-infrared organic dyes for EWDs, providing structural and spectral data to aid in spectral assignment. The quantum chemical calculations' results align with our experimental synthesis data, showing molecular colors spanning blue, green, and cyan. Detailed investigations into the properties of these dyes, including absorption, electro-optical response, and photo-stability were conducted. The experimental outcomes indicate that these organic dyes are excellent candidates for EWD application.
研究领域:
材料科学
·
化学
·
显示技术
·
理论化学
✓ 已验证
DOI
高影响因子
ChemPlusChem
·
2023
·Vol. 89
·期 5
·e202300620
·
IF 3.4
Chenglu Liang,Xuesong Cai,Jinghang Lin,Yuan Chen,Yuxing Xie,Yang Liu
Graphical A π-d conjugated coordination polymer (CCP) Co-TABQ with C=O was used as electrode material for all organic symmetric lithium-ion batteries. The Co-TABQ/Co-TABQ full battery showed excellent rate performance, with the first discharge capacity of 197.7 mAh g −1 at 50 mA g −1 and the cycle capacity of 102.1 mAh g −1 after 50 cycles. Carbonyl rich conjugated polymer electrode materials for lithium-ion batteries possessed the advantages of strong molecular design ability, abundance and high theoretical capacity. In this work, a Co 2+ coordinated conjugated polymer using 2,3,5,6-tetraamino-p-benzoquinone (TABQ) as building block was constructed and developed as electrode material for all organic symmetric lithium-ion batteries, outputting a specific capacity of over 100 mAh g −1 after 50 cycles at 50 mA g −1 . Performances of Co-TABQ in half cells were explored. The Co-TABQ cathode delivered a capacity of 133.3 mAh g −1 after 150 cycles at 20 mA g −1 . When cycled at higher current density of 500 mA g −1 , the capacity gradually increased to 109.4 mAh g −1 after 4000 cycles. The Co-TABQ anode displayed a stable capacity of 568.6 mAh g −1 at 1 A g −1 . The charge transfer within the electrode was greatly reduced due to the metallic centers in the extended conjugated skeleton, and the reversible Li + storage was achieved by the active C=O and imine groups. This work showed the great potential of metal mediated conjugated polymer in Lithium-ion batteries.
研究领域:
材料科学
·
电化学
·
能源存储
✓ 已验证
DOI
高影响因子
ADVANCED FUNCTIONAL MATERIALS
·
2019
·Vol. 29
·期 50
·1906587
·
IF 15.621
Guangjun Zhang,Jirui Feng,Xiaopeng Xu,Wei Ma,Ying Li,Qiang Peng
A series of perylene diimide (PDI) derivatives, TPP-PDI , TPO-PDI , and TPS-PDI , are developed for nonfullerene polymer solar cells (NF-PSCs) by flaking three PDI skeletons around 3D central cores with different configurations and electronic states, such as triphenylphosphine (TPP), triphenylphosphine monoxide (TPO), and triphenylphosphine sulfide (TPS). These small-molecule acceptors have a “three-wing propeller” structure due to their similar backbones. By changing the electron density of phosphorus atoms through oxidation and sulfuration, the “folding-back” strength is decreased, resulting in a less twisted molecular conformation. The stronger electron-withdrawing ability of the oxygen atom affords TPO-PDI the least twisted conformation, which enhances the crystallinity of this complex. NF-PSCs based on PTTEA : TPO-PDI exhibit a high power conversion efficiency (PCE) of 8.65%. Ultimately, the joint “molecular lock” effect arising from O H⋅⋅⋅F and O H⋅⋅⋅OP supramolecular interactions is achieved by introducing 4,4′-biphenol as an additive, which successfully promotes fibril-like phase separation and blend morphology optimization to generate the highest PCE of 11.01%, which is currently the highest value recorded for NF-PSCs based on PDI acceptors.
研究领域:
材料科学
·
有机电子学
·
高分子化学
·
纳米技术
·
光化学
✓ 已验证
DOI
高影响因子
Small Structures
·
2022
·Vol. 3
·期 10
·2200078
·
IF 11.343
Danni Wang,Xiaoqiong Du,Biao Zhang
It has been widely recognized that ether electrolytes show great advantages in building robust solid–electrolyte interphases (SEIs) for stable anode performance. However, its extension to the graphite electrode is hampered by the ether solvent cointercalation, leading to a lower capacity and higher potential than those in ester counterparts having neat cation insertion. Herein, the ether solvent molecules by optimizing the O/C atomic ratio through tailoring the end group and chain length are screened. Such a modification alters the solvation strength between K ions and the solvent, which dictates the intercalation behavior in graphite. In particular, an ethylene glycol diethyl ether-derived electrolyte is developed, which prevents the solvent cointercalation and induces the formation of binary intercalation compound KC 8 . Meanwhile, the novel ether electrolyte helps build a uniform and robust SEI, significantly boosting the rate capability and long-term stability of graphite anode. This study resolves the dilemma of ether electrolyte in realizing the stable and high-capacity graphite anode for facilitating its application in potassium-ion batteries.
研究领域:
材料科学
·
电化学
·
电池技术
✓ 已验证
DOI
高影响因子
危险品化学品经营许可证（带存储）