High-performance one and two-dimensional doped polypyrrole nanostructure for polymer solar cells applications

Halium, Eman M. F. Abd El.; Mansour, Howaida; Alrasheedi, Najah. F. H.; Al‐Hossainy, Ahmed F.

doi:10.1007/s10854-022-08006-1

Cited by 10 publications

(4 citation statements)

References 75 publications

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“…The [TiO 2 ] NPs atoms can become integrated into the crystal lattice of the nanoblend [BcG + Gly] HNB when doped with spin. The XRD pattern obtained from the thin lm fabrication of [BcG + Gly/TiO 2 ] HNC was found to be associated with the isolated system matrix [45]. As shown in 3].…”

Section: Combine the Experimental (Xrd) And Simulated Polymorphmentioning

confidence: 89%

Exploring the Application and Simulated TD-DFT of Nano Hybrid Nanocomposite Bromocresol Green Derivatives Dye and Glycine with Titanium Oxide Nanoparticles

Almutlaq,

Al-Hossainy

2024

Preprint

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The microstructure of thin films fabricated from a novel TiO2-bromocresol green derivatives dye (BcG) and glycine (Gly) hybrid nanocomposite [BcG + Gly/TiO2]HNC via a physical vapor deposition (PVD) method. FTIR, UV–Vis, SEM, and optical properties are a few of the characterization techniques that have been implemented. Experimental and computational methods, and time-dependent density functional theory (TD-DFT), are employed to examine the isolated molecule of the hybrid nanoblend [BcG + Gly]HNB/Iso and the hybrid nanocomposite [BcG + Gly/TiO2]HNC. The mean crystalline size of the hybrid nanoblend [BcG + Gly]HNB/Iso and the hybrid nanocomposite [BcG + Gly/TiO2]HNC are 156.13 nm and 298.66 nm. The indirect optical energy band gaps of hybrid nanoblend and nanocomposite films are 3.425 eV and 2.248 eV, as determined by Tauc's equation, as the experimental part. Also, the TD-DFT calculations for the hybrid nanoblend and nanocomposite of isolated molecules are 3.354 eV and 2.224 eV, respectively, for DMol3/CASTEP methods. The experimental value of the thin films closely corresponds to the simulated optical parameter values acquired by DMol3/CASTEP in TD-DFT for the isolated molecules of the nanoblend and nanocomposites. Solar cell and optoelectronic applications could benefit greatly from the [BcG + Gly]HNB/Iso and nanocomposite [BcG + Gly/TiO2]HNC films.

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Section: Combine the Experimental (Xrd) And Simulated Polymorphmentioning

confidence: 89%

Exploring the Application and Simulated TD-DFT of Nano Hybrid Nanocomposite Bromocresol Green Derivatives Dye and Glycine with Titanium Oxide Nanoparticles

Almutlaq,

Al-Hossainy

2024

Preprint

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“…Also, it relies on the photo-generated current density. The V oc value for the undoped material is 0.92 V, and aer substitution, it increases to 0.94 V. 75,76 It might be possible that Ga substitution in Cs 2 AgBiBr 6 could increase the carrier concentration and induce an upward shi of the Fermi level of Cs 2 AgBiBr 6 , facilitating the injection and transfer of electrons to the conduction band of perovskite. Simultaneously, by increasing the carrier concentration, the electrons could effectively ll the interface traps, reducing interface trap density.…”

Section: J-v Curvementioning

confidence: 99%

Bandgap reduction and efficiency enhancement in Cs₂AgBiBr₆ double perovskite solar cells through gallium substitution

Ihtisham-ul-haq,

Khan,

Ullah

et al. 2024

RSC Adv.

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“…Polypyrroles (PPy) are one of the most intensively studied conducting polymers due to their simple and inexpensive preparation, along with their widely admitted character as good sensors, actuators, and solar cell materials. , Conducting polymers are characterized by alternate double and single bonds and have tremendous applications in interdisciplinary science . Since neutral polypyrrole has a broadband gap and makes it difficult to move electrons from the valence band to the conduction band, it is considered to be an insulator.…”

Section: Introductionmentioning

confidence: 99%

Polaron Formation in Conducting Polymers: A Novel Approach to Designing Materials with a Larger NLO Response

Ahsin,

Ejaz,

Sarfaraz

et al. 2024

ACS Omega

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Substantial efforts have been made to design and investigate new approaches for high-performance nonlinear optical (NLO) materials. Herein, we report polaron formation in conducting polymers as a new approach to designing materials with a large NLO response. A comparative study of polypyrrole and polypyrrole-based polaron (nPy + where n = 1, 3, 5, 7, and 9) is carried out for optoelectronic and NLO properties. The studied polarons (PPy + ) show excellent electronic properties and have reduced ionization potential (IP) as compared to neutral PPy, and a monotonic decrease is observed with increased chain lengths (1Py to 9Py). Interesting trends of global reactivity descriptors can be seen; the softness (S) increases with an increase in the chain length of PPy, while the hardness (η) decreases in the same fashion. The E H-L gaps for the PPy + polaronic state are significantly lower than their corresponding neutral PPy. In the polaronic model (PPy + ), radicals decisively reduce the crucial excitation energy, reminiscent of excess electrons (alkali metals). The performed TDOS spectral analysis further justifies the better conductive and electronic properties of polarons (PPy + ) with increased chain lengths (conjugation). The static hyperpolarizability response (β o ) is recorded up to 1.3 × 10 2 au for 9Py, while for polaron 9Py + , it has increased up to 3.2 × 10 4 au. The static hyperpolarizability of the 9Py + polaronic state is 246 times higher than that of the corresponding neutral analogue, 9Py. It is observed that the values of β o obtained at the CAM-B3LYP/6-311+G(d,p) level of theory are comparable to those obtained at the LC-BLYP and ωB97XD functionals. The β vec values show a strong correlation with the total hyperpolarizability (β o ). Furthermore, the calculated second harmonic generation (SHG) values are up to 4.0 × 10 6 au at 532 nm, whereas electro-optic Pockel's effect (EOPE) is much more pronounced at the smaller dispersion frequency (1064 nm). The TD-DFT study reveal the red-shifted absorption maxima (λ max ) with an increased length of PPy + . A significant reduction in excitation energy (ΔE) is observed with increased length of PPy and PPy + , which also favors the improved NLO response. Hence, the studied thermally conducting polypyrrole-based polarons (PPy + ) are new entries into NLO materials with better electrical and optical features.

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High-performance one and two-dimensional doped polypyrrole nanostructure for polymer solar cells applications

Cited by 10 publications

References 75 publications

Exploring the Application and Simulated TD-DFT of Nano Hybrid Nanocomposite Bromocresol Green Derivatives Dye and Glycine with Titanium Oxide Nanoparticles

Exploring the Application and Simulated TD-DFT of Nano Hybrid Nanocomposite Bromocresol Green Derivatives Dye and Glycine with Titanium Oxide Nanoparticles

Bandgap reduction and efficiency enhancement in Cs₂AgBiBr₆ double perovskite solar cells through gallium substitution

Polaron Formation in Conducting Polymers: A Novel Approach to Designing Materials with a Larger NLO Response

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High-performance one and two-dimensional doped polypyrrole nanostructure for polymer solar cells applications

Cited by 10 publications

References 75 publications

Exploring the Application and Simulated TD-DFT of Nano Hybrid Nanocomposite Bromocresol Green Derivatives Dye and Glycine with Titanium Oxide Nanoparticles

Exploring the Application and Simulated TD-DFT of Nano Hybrid Nanocomposite Bromocresol Green Derivatives Dye and Glycine with Titanium Oxide Nanoparticles

Bandgap reduction and efficiency enhancement in Cs2AgBiBr6 double perovskite solar cells through gallium substitution

Polaron Formation in Conducting Polymers: A Novel Approach to Designing Materials with a Larger NLO Response

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Bandgap reduction and efficiency enhancement in Cs₂AgBiBr₆ double perovskite solar cells through gallium substitution