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1.
在B3LYP/6-311++G(3df, 3pd)//b3LYP/6-31G(d)和TD/6-31G(d)//B3LYP/6-31G(d)水平上对二芳基马来酸酐的电子吸收光谱进行了研究。2,3-(2,4-二甲基噻吩-3)马来酸酐的开式结构和闭式结构的S1, S2S3跃迁的计算结果分别为390, 360.5, 339.4; 584.6, 395.8, 370.2 nm; 与类似物2,3-(2,4,5 -三甲基噻吩-3)马来酸酐的开式结构和闭式结构的S1S2, 实验值390,331; 552, 386 nm一致。振子相对强度计算结果与吸收峰强度一致。  相似文献   

2.
High performance transmission holographic polymer dispersed liquid crystals were fabricated using a mixture of radically photopolymerizable multifunctional acrylates and ring-opening photopolymerizable epoxides as monomers for matrix components with Nd:YAG laser (λ=532 nm). Functionality of multifunctional acrylates and concentration of LC were varied to optimize the performance of holographic gratings. Gratings with much higher diffraction efficiency (83% or 67%, respectively) were obtained from recording solution composed of dipentaerythritol penta/hexaacrylate,1vinyl2pyrrolidone, commercial liquid crystal E7, and 1,3-bis(3-glycidoxypropyl)-1,1,3,3-tetramethyldisiloxane with glycidyl function linked with disiloxane, or 1,3-bis[2-(1,2-epoxycyclohex-4-yl)ethyl]-1,1,3,3-tetramethyldisiloxane with cyclohexene oxide function and the same siloxane spacer (45:9:10:36), compared with the ordinary recording solution composed of dipentaerythritol penta/hexaacrylate, 1vinyl2pyrrolidone and E7 (<2%). The recording solution composed of 1,5-bis(3-glycidoxypropyl)-1,1,3,3,5,5-hexamethyltrisiloxane and 1,5-bis[2-(1,2-epoxycyclohex-4-yl)ethyl]-1,1,3,3,5,5-hexamethyltrisiloxane with trisiloxane spacer gave further improved diffraction efficiency (97% and 75%, respectively). Recording solutions contain trisiloxane derivatives gave gratings with considerably or moderately reduced angular deviation (0.83, 0.66 degree for trisiloxane derivatives from 1.2, 0.7 degree for disiloxane derivatives, respectively, for signal beam, and 0.76, 0.70 degree from 1.1, 1.0 degree, respectively, for the reference beam at 32 degree of external incident angle) from Bragg profile, namely 5.2 and 4.5% volume shrinkage for trisiloxane derivatives, and 7.5, 5.6% volume shrinkage for disiloxane derivatives, respectively. High diffraction efficiency over 95% with angular selectivity of 4.0 degree was obtained for the gratings formed from 1,5-bis[2-(1,2-epoxycyclohex-4-yl)ethyl]-1,1,3,3,5,5-hexamethyltrisiloxane when the concentration of E7 was reduced to 5%. Clearly phase-separated liquid crystal domains were observed by scanning electron microscopy. Grating spacing (about 900 nm) was close to the calculated value (965 nm) by Bragg equation. PACS 42.40.Eq  相似文献   

3.
Novel different substitued polypyridine ligands 4-((4-(1H-imidazo[4,5-f][1,10]phenanthroline-2-yl)phenoxy)methyl)benzaldehyde (BA-PPY), (E)-N-(4-((4-(1H-imidazo[4,5-f][1,10]phenanthroline-2-yl)phenoxy)methyl)benzylidene)-pyrene-4-amine (PR-PPY), (E)-N-(4-((4-(1H-imidazo[4,5-f][1,10] phenanthroline-2-yl)phenoxy)methyl)benzylidene)-1,10-phenanthroline-5amine (FN-PPY), 2-(4-(bromomethyl)phenyl)-1H-imidazo[4,5-f][1,10] phenanthroline (BR-PPY), 2-(4-(azidomethyl)phenyl)-1H-imidazo[4,5-f][1,10]phenanthroline (N3-PPY) and triazole containing polypyridine ligand 3,4-bis[(4-(metoxy)-1,2,3-triazole)1-methylphenyl)-1H-imidazo[4,5-f][1,10]phenanthroline)] benzaldehyde (BA-DIPPY) and Ruthenium(II) complexes were synthesized and characterized. Their photopysical properties were investigated. The complexes RuP(PR-PPY), RuB(PR-PPY, RuP(FN-PPY) and RuB(FN-PPY) exhibited a broad absorption bands at 485, 475, 476, and 453 nm, respectively, assignable to the spin-allowed MLCT (dπ–π*) transition. The emission maxima of the pyrene-appended polypyridine ligand PR-PPY was observed at λems = 616 nm and the phenanthroline-appended polypyridine ligand FN-PPY was observed at λems = 668 nm. And the emission maxima of the complexes RuP(PR-PPY), RuB(PR-PPY), RuP(FN-PPY) and RuB(FN-PPY) were observed at λems = 646, 646, 685 and 685 nm, respectively. As seen in fluorescence spectra, the fluorescence intensities of the ligands are higher than their metal complexes. This is because of quenching effect of Ruthenium(II) metal on chromophore groups.  相似文献   

4.
A photoactive nano-film was prepared from a diarylethene derivative, 1,2-bis[6-(3,4-ethylenedioxythienyl)-2-methyl-1-benzothiophen-3-yl]perfluorocyclopentene (BTFTT) and 3,4-ethylenedioxythiophene (EDOT), by electrochemical anodic polymerization. The conductive polymer films prepared from a copolymer of BTFTT and EDOT, a homopolymer of PBTFTT and PEDOT, showed characteristic redox properties pertinent to their monomers and homopolymers as determined by cyclic voltammetry (CV). The growth of organic films was estimated by an alpha-step and UV–visible spectral change. The film growth (thickness) was linearly correlated to the cycle numbers in CV for the electropolymerization. The electrodeposited organic nano-film showed a reversible photocurrent switching effect in a liquid electrolyte solution containing redox couple (Q/H2Q) by the alternative UV irradiation (0.1 W/cm−2). Maximum photocurrent switching efficiency as well as fast response were obtained from the polymer film synthesized from a solution containing equivalent molar concentration of EDOT and BTFTT (1:1).  相似文献   

5.
The interaction of 1,2-diaminoethane (DAE) with ZnO thin films prepared by electrodeposition and magnetron sputtering was investigated by X-ray photoelectron spectroscopy (XPS). The samples were exposed to organic solution of 0.5 M DAE-p-xylene in an Ar atmosphere glove box (O2 and H2O <5 ppm), directly connected to the XPS analysis chamber by an anaerobic and anhydrous transfer system. A clear interaction of DAE with the ZnO surface is evidenced by the presence of a high intensity N1s peak at BE = 399.5 ± 0.2 eV and C1s at BE = 286.3 ± 0.2 eV which are attributed to C-N bonding. The atomic ratio C:N was very close to 1:1 consistent with the molecular, non-dissociative adsorption of DAE on the ZnO layer. No significant difference in adsorption of DAE was observed for three different ZnO surfaces despite slight differences in their acid/base properties as evidenced by the O/OH ratio. The results are interpreted in terms of adsorption on Brönsted acid sites. A uniform layer model was used to approximate the DAE film thickness, which was found to be around 10 Å on three studied samples. The N1s and C1sB signals were observed to decrease on sample exposure to vacuum and/or X-ray irradiation and additional N1sB peak appeared at lower binding energy at around 398.5 ± 0.2 eV. This is interpreted by the desorption and modification of DAE, indicating low stability of the adsorbed state on ZnO. The exposure to water of the sample with adsorbed DAE causes a significant decrease of the N1sA and C1sB peak intensities attributed to the adsorbed DAE molecule, demonstrating the instability of the DAE-ZnO interface in water.  相似文献   

6.
We have measured the energy loss spectra of 4,4′-bis[(E)-1-(1,3-benzoxazol-2-yl)-2-ethenyl]-2-n-hexyloxy biphenyl for interaction with electrons with energies 17.5 eV and 50 eV. We used time-dependent density functional theory to calculate spectra of the singlet transitions, which match the experimental data well. We have shown that the cross section for the long-wavelength transitions is greater than the cross section for the short-wave transitions, which is attractive for efficient excitation by low-energy electrons. Electroluminescence was achieved for the studied compound. The threshold voltage was 3.5 V. Introducing an additional layer of copper phthalocyanine increases the brightness of the luminescence several-fold. __________ Translated from Zhurnal Prikladnoi Spektroskopii, Vol. 74, No. 5, pp. 684–687, September–October, 2007.  相似文献   

7.
Using cationic iridium complexes as dopants and a small molecule, 9,9-bis[4-(3,6-di-tert-butylcarbazol-9-yl)phenyl]fluorene, as the host, efficient organic light-emitting diodes (OLEDs) have been fabricated from a solution process. The blue-green OLEDs achieve a peak current efficiency of 19.8 cd?A?1 and a maximum brightness of 17700 cd?m?2. White OLEDs have been fabricated with a peak current efficiency of 16.8 cd?A?1 and Commission Internationale de l’Éclairage coordinates around (0.37, 0.44). It is suggested that cationic iridium complexes, in addition to their use in light-emitting electrochemical cells, are promising phosphorescent dopants for solution-processed small-molecule OLEDs.  相似文献   

8.
Here, we report Cu2S nanocrystals based non-fullerene ternary polymer solar cells by incorporating Cu2S in conjugated polymer (PBDB-T: poly[(2,6-(4,8-bis(5-(2-ethylhexyl)thiophen-2-yl)-benzo[1,2-b:4,5-b′]dithiophene))-alt-(5,5-(1′,3′-di-2-thienyl-5′,7′-bis(2-ethylhexyl) benzo[1′,2′-c:4′,5′-c′]dithiophene-4,8-dione))]) and small molecule non-fullerene compound (ITIC:3,9-bis(2-methylene-(3-(1,1-dicyanomethylene)-indanone))-5,5,11,11-tetrakis(4-hexylphenyl)-dithieno[2,3-d:2′,3′-d′]-s-indaceno[1,2-b:5,6-b′]dithiophene). The devices were fabricated in inverted configuration i.e. ITO/ZnO/PBDB-T: Cu2S NCs: ITIC/MoO3/Ag. Effect of concentration of Cu2S nanocrystals on the performance parameters of PBDB-T: ITIC based organic solar cells is studied. An enhancement in the power conversion efficiency from 8.24% to 9.53% is achieved for the optimum concentration of Cu2S nanocrystals in the organic photoactive blend. The cause of improvement in the performance parameters of the device is investigated by means of the light intensity dependent electrochemical impedance spectroscopy and atomic force microscopy. It is found that the devices with Cu2S nanocrystals have less trap-assisted recombination.  相似文献   

9.
Two chemiluminescent compounds containing 2,5-di(thien-2-yl)pyrrole and pyridazine units, namely 5,7-di(thiophen-2-yl)-2,3-dihydro-1H-pyrrolo[3,4-d]pyridazine-1,4(6H)-dione (5) and 6-phenyl-5,7-di(thiophen-2-yl)-2,3-dihydro-1H-pyrrolo[3,4-d]pyridazine-1,4(6H)-dione (6), were successfully synthesized and electrochemically polymerized. The compounds have chemiluminescent properties and glow in the presence of hydrogen peroxide in basic medium. The intensity of the glow can be increased dramatically by using Fe3+ ions, hemin (1.0 ppm) or blood samples (1.0 ppm) as catalyst. The compounds 5 and 6 have one well-defined irreversible oxidation peak at 1.08 V and 1.33 V vs Ag/AgCl, respectively. Electrochemical polymerization of both 5 and 6 were carried out successfully by repeating potential scanning in the presence of BF3. Et2O in an electrolyte solution of 0.1 M LiClO4 dissolved in acetonitrile. The electronic band gaps (Eg) of the polymers P5 and P6 were found to be 2.02 eV and 2.16 eV, respectively. On the other hand, the corresponding polymers are electroactive and exhibited electrochromic features.
Graphical Abstract ?
  相似文献   

10.
Using nonequilibrium Green's function formalism combined first-principles density functional theory, we analyze the transport properties of a 4,4-dimethyl-6-(4-nitrophenyl)-2-phenyl-3,5-diaza-bicyclo[3.1.0]hex-2-ene molecular optical switch. The title molecule can convert between closed and open forms by visible or ultraviolet irradiation. The I-V characteristics, differential conductance, on-off ratio, electronic transmission coefficients, spatial distribution of molecular projected self-consistent Hamiltonian orbitals, HOMO-LUMO gaps, effect of electrode materials Y(111)(Y =Au, Ag and Pt) on electronic transport and different molecular geometries corresponding to the closed and open forms through the molecular device are discussed in detail. Based on the results, as soon as possible the open form translates to the closed form, and there is a switch from the ON state to the OFF state(low resistance switches to high resistance). Theoretical results show that the donor/acceptor substituent plays an important role in the electronic transport of molecular devices. The switching performance can be improved to some extent through suitable donor and acceptor substituents.  相似文献   

11.
光致变色材料具有光子型反应的特点,控制光致变色材料吸收的光子数就可以控制材料的反应程度,从而实现多阶存储。根据光化学反应的原理,分析了光致变色材料的写入过程,建立了光致变色多阶存储写入过程的反射率模型。根据该模型的仿真计算结果,设定了一组合适的曝光量,在1,2_双(2_甲基_5_(4_(1,3_二氧戊环基)苯基)噻吩_3_基)全氟环戊烯材料上实现了8阶存储。  相似文献   

12.
Post deposition treatment (PDT) for Cu2ZnSn(S,Se)4 (CZTSSe) was carried out by simply dipping the absorber into the KF solution at 80 °C. The dipping time of absorber in KF solution was found to be crucial to device parameters of CZTSSe solar cell. The K-doping improved the solar cell efficiency from 4.4% to 7.6% by 1 min dipping whereas the longer than 5 min dipping solar cells showed distorted kink J-V curves. The activation energy of CZTSSe solar cell was increased upto 1 min KF treatment from 0.83 eV to 0.92 eV which indicates interface recombination is reduced significantly. However, the activation energies of 5 min and 10 min dipping solar cells were found to be 0.81 eV and 0.63 eV where dominant recombination was interface recombination. Furthermore, trap energies of 49 meV and 298 meV of pristine CZTSSe solar cell were modified to 33 meV and 117 meV for 1 min treated CZTSSe solar cell. Trap energies of 5 min were calculated to be 112 meV and 147 meV. The proper KF doping passivated the shallow as well as deep defects of CZTSSe solar cell which is reflected in photovoltaic performances directly.  相似文献   

13.
Li XF  Chi ZG  Xu BJ  Li HY  Zhang XQ  Zhou W  Zhang Y  Liu SW  Xu JR 《Journal of fluorescence》2011,21(5):1969-1977
New aggregation-induced emission (AIE) compounds derived from triphenylethylene were synthesized. The thermal, photophysical, electrochemical and aggregation-induced emissive properties were investigated. All the compounds had strong blue light emission capability and good thermal stability. Their maximum fluorescence emission wavelengths were between 443 to 461 nm in solid states, while their glass transition temperatures ranged from 86 to 129 °C. The decomposition temperatures of the synthesized compounds were in the range of 432–534 °C. The synthesized compounds possessed aggregation-induced emission properties, namely exhibited enhanced fluorescence emission in aggregated states. The highest occupied molecular orbital (HOMO) energy levels estimated from the oxidation potentials were between 5.61 and 5.66 eV and the lowest unoccupied molecular orbital/highest occupied molecular orbital (LUMO/HOMO) energy gap values were found to be in the range of 3.18–3.22 eV. The compounds 4-(4-(2,2-bis(4-(naphthalen-1-yl)phenyl)vinyl)phenyl) dibenzothiophene [(BN)2Bt] and 4-(4-(2,2-di(biphenyl-4-yl)vinyl)phenyl) dibenzothiophene [(BB)2Bt] exhibited vibronic fine-structure photoluminescence spectra when the water fraction was less than 70%.  相似文献   

14.
Universal structure and thorough analysis are proposed for a kind of (2N + 1)th order polymer microring resonator MachZehnder interferometer (MRR-MZI) electro-optic (EO) switch. Formulas and expressions of output power, insertion loss and crosstalk are derived, and detailed design and optimization are carried out. Analytical results indicate that, besides the first-order MRR-MZI EO switch (N = 0), other devices for N ≥ 1 can all perform normal switching function, and 5 ≥ N ≥ 2 is preferred for dropping the crosstalk below ?10 dB. For the four MRR EO switches (N = 2–5), their switching voltages are 0.99, 0.73, 0.57 and 0.47 V, respectively; their insertion losses are within the range of 1.15–2.26 dB at bar state, whereas those are within the range of 1.95–2.42 dB at cross state; their crosstalks are within the range of 11.04–17.82 dB at bar state, whereas those are within the range of 10.34–12.51 dB at cross state. Compared with the traditional MZI EO switch, the voltage–length product (0.21 V mm) of this switching element is decreased by ~111.7 times under the same waveguide parameters. Therefore, due to small footprint size and extremely low switching voltage, this switching configuration can be densely integrated onto optoelectronic chips.  相似文献   

15.
A novel fluorenyl cardo dianhydride-9,9-bis[4-(3,4-dicarboxybenzoyloxy)phenyl]fluorene (BDPF) was synthesized and characterized. A series of fluorenyl cardo poly(ester-imide)s (FCPEIs) were prepared by the polycondensation of BDPF with m-phenylene diamine, 4,4′-oxydianiline (4,4′-ODA), 3,4′-oxydianiline (3,4′-ODA), 2,2-bis[4-(4-amino -phenoxy)phenyl]propane, 2,2-bis[4-(4-aminophenoxy)phenyl]hexafluoropropane, and 1,6-hexamethylenediamine. Most of the FCPEIs exhibited excellent solubility in common organic solvents such as 1,2-dichlorobenzene (o-DCB), chloroform, tetrahydrofuran, N,N-dimethylacetamide (DMAc), dimethyl sulfoxide, N-methyl-2-pyrrolidinone, etc. Intrinsic viscosities of FCPEIs in DMAc, for instance, ranged from 0.29–0.52 dL/g. The glass transition temperature of these polymers was between 199°C and 283°C by differential scanning calorimentry, and the 5% weight loss temperature of all polymers exceeded 400°C in air.  相似文献   

16.
We have studied the characteristic features of the luminescence of thin films, formed by deposition from solutions and thermal vacuum deposition (TVD), of 4,4′-bis[(E)-1-(1,3-benzoxazol-2-yl)-2-ethenyl]-2-fluorobiphenyl (BPh-1) and 4,4′-bis[(E)-1-(1,3-benzoxazol-2-yl)-2-ethenyl]-2,2′-difluorobiphenyl (BPh-2). We have established that fluorine atoms in the biphenyl moiety of the benzoxasole derivatives significantly improve the stability of the TVD films relative to oxidative aging compared with hexyloxy substituents. Irradiation with UV light stimulates quenching of luminescence and structuring of the TVD film of the difluoro-substituted derivative.  相似文献   

17.
F. A. Akin 《Molecular physics》2013,111(24):3556-3566
ABSTRACT

The structures, ionisation energies (IE), and electron affinities (EA) of 1,3,5-trinitro-1,3,5-triazacyclohexane (RDX) isomers upon loss and gain of an electron were calculated using density functional theory (DFT) methods. The adiabatic electron affinities (EAad) range from 1 to 2 eV. The vertical detachment energies are between 1.3 and 4.0 eV. The adiabatic ionisation energies (IEad) are in the 9.9–10.2 eV range. The vertical ionisation energies are in the 10.4–10.9 eV range. It is shown that NO2?/NO2 loss would be common in anions and cations, respectively. Isomerisation and N—N bond dissociation accompany cation and anion formation, respectively. The suggested mass spectral fragmentation products for the cations along the S0 surface are 84, 130, and 176 amu, in agreement with earlier mass spectrometry studies.  相似文献   

18.
İsa Sıdır 《Molecular physics》2017,115(19):2451-2459
Six new low-band-gap copolymers of donor–donor–acceptor (D-D-A) architecture have been designed using density functional theory and time-dependent density functional theory methods in order to use them in organic photovoltaic cell (OPVC). Phenanthro[3,4-d:9,10-d′]bis([1,2,3]thiadiazole)-10,12-dicarbonitrile moiety has been used as an acceptor for all compounds. We insert benzo[1,2-b:4,5-b′]dithiophene and N,N-diphenylbenzo[1,2-b:4,5-b′]dithiophen-2-amine units as donor to complete designing of copolymers. In order to tuning the optical and electronic properties, we have modified the donor unit by substituted with amine, methoxyamine, N-methylenethiophen-2-amine, methoxy, alkoxy moieties. The band gap (Eg), HOMO and LUMO values and plots, open circuit voltage (VOC) as well as optical properties have been analysed for designed copolymers. The optimised copolymers exhibit low-band-gap lying in the range of 1.03–2.24 eV. DPTD-6 copolymer presents the optimal properties to be used as an active layer due to its low Eg (1.03 eV) and a moderate VOC (0.56 eV). Thus, OPVC based on this copolymer in bulk-heterojunction composites with [6,6]-phenyl-C61-butyric acid methyl ester (PCBM) as an acceptor has been modelled. Eg and VOC values of composite material DPTD-6:PCBM are found as 1.32 and 0.65 eV, respectively. A model band diagram has been established for OPVC, simulating the energy transfer between active layers.  相似文献   

19.
An azo chromophore molecule 4-[(benzothiazole-2-yl)diazenyl]phenyl-1,3-diamine (BTPD) was prepared with 2-amino benzothiazole and m-phenylenediamine by diazo-coupling reaction. Then, the chromophore molecule BTPD was polymerized with NJ-210 and isophorone diisocyanate (IPDI) to obtain novel azo benzothiazole polymer (BTPU). The structures of BTPD and BTPU were characterized using the Fourier transform infrared, UV–visible spectroscopy, DSC and TGA. The physical properties of the obtained BTPU were investigated. The refractive index (n) of BTPU was demonstrated at different temperature and wavelength (532, 650 and 850 nm) using attenuated total reflection technique. The transmission loss and dispersion characteristic of BTPU film were investigated using the CCD digital imaging devices and Sellmeyer equation. A Y-branch and 2 × 2 Mach–Zehnder interferometer (MZI) polymeric thermo-optic switches based on the thermo-optic effect of prepared BTPU were proposed and the performance of switches was simulated. The results indicated that the power consumption of the Y-branch thermo-optic switch could be only 0.6 mW. The Y-branch and MZI switching rising and falling times obtained were 8.0 and 1.8 ms.  相似文献   

20.
《Current Applied Physics》2018,18(5):534-540
We investigated the effect of three different additives (1-chloronaphthalene, 1,8-diiodooctane, diphenylether) on the performance of polymer-polymer solar cells based on a BHJ blend consisting of poly[4,8-bis(5-(2-ethylhexyl)thiophen-2-yl)benzo[1,2-b:4,5-b′]dithiophene-alt-3-fluorothieno[3,4-b]thiophene-2-carboxylate] (PTB7-Th) as a donor and poly[[N,N′-bis(2-octyldodecyl)-naphthalene-1,4,5,8-bis(dicarboximide)-2,6-diyl]-alt-5,5′-(2,2′-bithiophene)] (P(NDI2OD-T2)) as an acceptor. A direct comparison of the efficiency of the solar cells with and without additive indicated that the device using the additive exhibited slightly improved performance. However, the efficiency enhancement was not significant. The optimal ratio of additive differed depending on the properties of the additive. In addition, the performances of polymer-polymer solar cells were not significantly dependent on the type of additive. Identifying the optimal fabrication condition was critical for achieving the highest performance. It is known that the general role of an additive in polymer solar cells based on a BHJ active layer was to induce good phase separation between the donor and acceptor by morphology modification. However, grazing-incidence wide-angle X-ray scattering results showed that no significant morphology change in polymer-polymer active layer was caused by the additive. Rather, our modulated impedance spectroscopy study showed that the performance enhancement in polymer-polymer solar cells with additive was because of improved recombination properties rather than improvements in crystalline morphology.  相似文献   

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