研究目的
To study the optical and vibrational properties of the PTDPV copolymer using experimental techniques and DFT simulations, and to demonstrate its application in white light-emitting blends for OLEDs.
研究成果
The B3LYP/6-31G* DFT method provided accurate simulations of PTDPV properties, closely matching experimental results. Vibrational modes from DFT enabled successful PL spectrum reconstruction via the Lin model. PFO:PTDPV blends achieved white electroluminescence in simple OLED architectures at low power, demonstrating PTDPV's potential for large-area, solution-processable lighting applications.
研究不足
The study did not optimize device structure or use inert atmosphere during fabrication, which could affect performance. The Huang-Rhys factor determination was limited to room temperature due to difficulties in low-temperature adjustments. Energy transfer efficiency in blends was low under optical excitation, though improved under electrical excitation.
1:Experimental Design and Method Selection:
The study combined experimental characterization (photoluminescence, Raman, FT-IR, optical absorption, electroluminescence) with computational simulations using Density Functional Theory (DFT) to analyze PTDPV properties. The Lin model based on Franck-Condon approximations was used for PL spectrum reconstruction.
2:Sample Selection and Data Sources:
PTDPV and PFO polymers were purchased from Sigma-Aldrich. Films were deposited on quartz and Cu substrates using spin coating from toluene solutions. Blends of PFO:PTDPV in various weight ratios were prepared.
3:List of Experimental Equipment and Materials:
Equipment included a 375 nm diode laser, Ar+ laser, USB2000+ UV–vis spectrometer, UV-2600 spectrometer, WITec alpha 300 s confocal Raman spectrometer, Prestige-21 FTIR, DektakXT profilometer, Keithley 2400 SourceMeter, and thermal evaporation system. Materials included PTDPV, PFO, toluene, acetone, isopropyl alcohol, PEDOT:PSS, TFB, ITO substrates, and aluminum.
4:Experimental Procedures and Operational Workflow:
Substrates were cleaned ultrasonically and with oxygen plasma. Films were spin-coated and annealed. PL and EL measurements were performed under vacuum or at specified temperatures. Raman and FT-IR spectra were acquired with specific excitation wavelengths and resolutions. OLED devices were fabricated with multilayer architecture and characterized electrically and optically.
5:Data Analysis Methods:
DFT simulations used Gaussian 09 software with various functionals and basis sets. PL spectra were fitted with Gaussian functions and reconstructed using the Lin model. Huang-Rhys factors were calculated for vibrational modes. CIE coordinates and color purity were determined for device emissions.
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Diode Laser
375 nm
Coherent
Excitation source for photoluminescence measurements
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Spectrometer
USB2000+ UV–vis
Ocean Optics
Detection of photoluminescence and electroluminescence spectra
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Spectrometer
UV-2600
Shimadzu
Optical absorption measurements
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Raman Spectrometer
WITec alpha 300 s confocal
WITec
Raman spectroscopy measurements
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FTIR Spectrometer
Prestige-21
Shimadzu
Fourier Transform Infrared Spectroscopy measurements
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Profilometer
DektakXT
Bruker
Thickness measurements of deposited films
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SourceMeter
Keithley 2400
Keithley
Electrical excitation for electroluminescence measurements
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Ar+ Laser
458 nm line
Excitation source for photoluminescence measurements
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Software
Gaussian 09
Gaussian, Inc.
Computational simulations using Density Functional Theory
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