TD-DFT Simulation and Experimental Studies of a Mirrorless Lasing of Poly[(9,9-dioctylfluorenyl-2,7-diyl)-co-(1,4-diphenylene-vinylene-2-methoxy-5-{2-ethylhexyloxy}-benzene)]

Abstract

In this work, we investigate the TD-DFT simulation, optical, and mirrorless laser properties of conjugated polymer (CP) Poly[(9,9-dioctylfluorenyl-2,7-diyl)-co-(1,4-diphenylene-vinylene-2-methoxy-5-{2-ethylhexyloxy}-benzene)], also known as (PFO-co-PPV-MEHB) or ADS125GE. TD-DFT calculations were performed for three monomer units with truncated tails using time-dependent density functional theory (TD-DFT) calculations. The calculations showed a highest occupied and lowest unoccupied molecular orbital (HOMO-LUMO) structure and a very high oscillator strength of 6.434 for the singlet-singlet transition at 374.43 nm. Experimentally, the absorption and fluorescence spectra were examined at various concentrations in verity of solvents, such as benzene, toluene, and hexane. The experimental results obtained in hexane were comparable with theoretical UV-VIS spectra calculated under vacuum. Amplified spontaneous emission (ASE) spectra peaked at approximately 509 nm for CO PFO-co-PPV-MEHB in solution and were obtained at suitable concentrations and pump energies. Additionally, the photochemical stability of this CP and coumarin (C510) were compared. Time-resolved spectroscopy (TRS) studies with a sub-nanosecond resolution were performed for the CO under various pump energies. These results showed the excited state dynamics and single-pass optical gain of CO PFO-co-PPV-MEHB.

Conception and Theoretical Study of a New Copolymer Based on MEH-PPV and P3HT: Enhancement of the Optoelectronic Properties for Organic Photovoltaic Cells

“…For the same system, Liu’s group [ 11 ] and Debkumar’s team [ 12 ] made a detailed theoretical study that describes the structure and the optoelectronic parameters of the different oligomers, which are indicated that the variation of the energy depends on the number of monomeric in each oligomer. Moreover, Mamduh J. Aljaafreh et al investigated the theoretical optoelectronic properties of an optimized structure of a copolymer that is based on MEH-PPVB and compared the obtained results with the experimental [ 13 ].…”

Investigation of the Optical Properties of a Novel Class of Quinoline Derivatives and Their Random Laser Properties Using ZnO Nanoparticles

“…The laser experimental set-up and formation of the ZnO- 5d random optical gain loop is depicted in Figure 8 (modified version of ref. [ 31 , 32 ]). To achieve transverse pumping, the third harmonic (355 nm) of a 5 ns Nd:YAG laser was focused by a quartz cylindrical lens (5 cm focal length).…”

Effects of Graphene Oxide (GO) and Reduced Graphene Oxide (rGO) on Green-Emitting Conjugated Copolymer’s Optical and Laser Properties Using Simulation and Experimental Studies

“…We optimized the structure in Avagadro 0.2.0 software and later exported the input file to G16. We calculated many properties using simulations; however, in this study, we included only Frontier Molecular Orbital (FMO) structures [18].…”

“…Polymers 2023, 15, x FOR PEER REVIEW 5 of 18 file to G16. We calculated many properties using simulations; however, in this study, we included only Frontier Molecular Orbital (FMO) structures [18]. Figure 2a presents the FMO structure of the full monomer PDVF-co-MEH-PV simulated using the B3PLY method and 6-31 G basis set.…”

“…Conjugated polymers (CPs) are a class of organic materials that possess alternating double bonds along the polymer chain, allowing for the efficient movement of electrons and holes, making them suitable for optoelectronic devices such as light-emitting diodes (LEDs) [15][16][17] and lasers [18,19]. CPs are often combined with other materials to tailor the properties in hybridizing or compositing processes.…”