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Theoretical and experimental study of PTDPV optical and vibrational properties and its application in white electroluminescent blends
摘要： The polymer Poly[tris(2,5-bis(hexyloxy)-1,4-phenylenevinylene)-alt-(1,3-phenylenevinylene)] (PTDPV) has a broad range of visible emission extending from green to red, and thus may be useful for obtaining a white light emitting blend. Nevertheless, the amount of works found in the literature dealing with the optical emission properties of PTDPV is very small. In this work, we performed a study of the optical properties of this material using photoluminescence and of the vibrational properties using Raman and Fourier Transform Infrared Spectroscopy (FT-IR) techniques. At the same time, we use the Density Functional Theory (DFT) method to calculate the optical, vibrational and molecular properties of PTDPV. We have obtained the best DFT results using a hybrid functional and a simple basis set (DFT / B3LYP and 6–31 g *), without addition of correction or polarization factors (+). To reach these conclusions, we compared the HOMO and LUMO values obtained via DFT with those found in the literature. Furthermore, the Raman and IR simulations obtained using this basis set were compared with the experimental results of the PTDPV, showing great agreement. From the vibrational modes obtained, it was possible, using the Lin model [1–3], based on the Franck Condon approximations, to reconstruct the photoluminescence spectrum of the PTDPV. Based on these reconstructed spectra, it was possible to establish the contribution of the different vibrational modes to the vibronic emissions of the photoluminescence spectrum. The quality of the reconstruction obtained with the DFT results and that obtained with the experimental ones are very close, showing the possibility of using in this reconstruction the calculated vibrational modes when the experimental ones are not available. To demonstrate the application of this material, PFO:PTDPV blends were prepared, with which white photoluminescence was obtained. OLEDs prepared with these blends, in suitable proportions, emitted white light using low excitation power, demonstrating the feasibility of using PTDPV in OLEDs for lighting, which could be prepared by solution on large areas.
关键词： Photoluminescence,Raman and FT-IR,DFT method,PTDPV polymer,White electroluminescence
更新于2025-11-14 15:19:41
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Synthesis, ellipsometry and non-linear optical features of substituted 1,3,5-triphenylpyrazolines
摘要： Ellipsometric and nonlinear optical properties of new, differently substituted, 1,3,5-triphenylpyrazolines dyes, were studied. Results of theoretical calculation within a framework of density functional theory (DFT) technique were verified by spectroscopic ellipsometry and optical second harmonic generation (SHG) experiment at fundamental laser wavelength 1064 nm. Absorption bands and complex refractive indices were determined. Principal role of 2-thienyl substituent for first order nonlinear optical properties was demonstrated.
关键词： pyrazolines,DFT method,Nonlinear optics,spectroscopic ellipsometry
更新于2025-09-23 15:21:21
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Discussion of Photovoltaic Mechanisms of Organic Semiconductor Solar Cells; 有機半導体太陽電池の発電機構に関する一考察;
摘要： We have studied photovoltaic mechanisms of an organic solar cell using phthalocyanine for a p-type semiconductor and fullerene C60 for an n-type semiconductor in quantum chemistry simulation. This study examines computation of the electronic state of the phthalocyanine–fullerene C60 bimolecular system in the ground state by the DFT method using long-range corrected hybrid functional CAM-B3LYP. Some double bonds in unimolecular phthalocyanine become semi-double bonds in the bimolecular system. Furthermore, some carbon atoms in a fullerene molecule are negatively charged in the bimolecular system. These results suggest the generation of positive holes and conduction electrons in the bimolecular system. Investigation of reports about simulation in an excited state and the actual measurement of electric conductivity has revealed that these positive holes and conduction electrons in the ground state facilitate the migration of positive holes and conduction electrons generated in a photoactive layer by light irradiation.
关键词： The ground state,Semi-double bond,Negative charge,DFT method,Organic solar cell,Photovoltaic mechanisms
更新于2025-09-11 14:15:04