Effect of HfO2 on the dielectric, optoelectronic and energy harvesting properties of PVDF

Veved, Albert; Ejuh, Geh Wilson; Djongyang, Noël

doi:10.1007/s11082-019-2042-2

Cited by 14 publications

(11 citation statements)

References 57 publications

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“…The value obtained with the wB97XD is almost double the value obtained with the B3LYP which may be due to the dispersion effect at the level of the wB97XD functional. Several research works reported in the literature [ 75 , 76 , 77 , 78 , 79 ] have shown that the B3LYP functional gives good energy gap results. Thus, by increasing the accuracy of calculation, the energy gap would be lower as can be observed with the value obtained with the B3LYP functional compared to that obtained with the wB97XD functional.…”

Section: Resultsmentioning

confidence: 99%

“…The optoelectronic properties such as dielectric constant, electrical susceptibility and refractive index of the molecules are grouped in Table 2 . These properties were determined using formulae reported in the literature [ 75 , 76 , 77 , 78 , 79 ]. The values of the dielectric constant, the electric susceptibility and the refractive index computed with B3LYP functional are lower than the values obtained with the O3LYP and wB97XD functional for Hydroxychloroquine and vice versa for Azithromycin.…”

Section: Resultsmentioning

confidence: 99%

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Study of the structural, chemical descriptors and optoelectronic properties of the drugs Hydroxychloroquine and Azithromycin

Ejuh

Fonkem

Assatse

et al. 2020

Heliyon

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Density functional theory (DFT) was performed in order to predict the structural, chemical descriptors and optoelectronic properties of the drugs Hydroxychloroquine and Azithromycin using the wB97XD, O3LYP and B3LYP functional with 6-31+G(d,p) basis set. It is observed from our studies that most of the descriptors presented show association with some processes, including absorption, blood-brain barrier transport, binding and even toxicity. Hence, the treatment of COVID-19 using Hydroxychloroquine and Azithromycin in some patients as single dose and their combination in patients with Corona virus resistance can be more effective. Our results show that these therapeutic molecules may also have good nonlinear optical applications, may have semiconductor character with wide band gap and can also be promising materials in the production of optoelectronic devices. The density of states and thermodynamic properties were equally determined.

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Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Study of the structural, chemical descriptors and optoelectronic properties of the drugs Hydroxychloroquine and Azithromycin

Ejuh

Fonkem

Assatse

et al. 2020

Heliyon

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“…Furthermore, the large values of the second-order molecular hyperpolarizability show that the molecules may have second harmonic generation, optical rectification, electro-pockel effect, electric induced second harmonic generation and the electro-optic Kerr effect. The values of , , , , M R , were determined using equations found in our previous works reported in literature (Ejuh et al 2018a , b ; Tadjouteu Assatse et al 2019a ; Veved et al 2019 ; Fonkem et al 2019 , 2020 ; Yossa Kamsi et al 2019 ; Veved et al 2020 ).…”

Section: Resultsmentioning

confidence: 99%

“…The E g values obtained at the B3LYP level for both molecules are smaller than those obtained at the RHF and wB97XD. The B3LYP functional has proven to give outstanding results for electronic structure calculation (Jamal et al 2014 ; Reshak 2014a , b , c ; Reshak and Auluck 2017 ; Ejuh et al 2018a , b ; Tadjouteu Assatse et al 2019a ; Veved et al 2019 ; Fonkem et al 2019 , 2020 ; Yossa Kamsi et al 2019 ; Veved et al 2020 ). Equally, the large energy gap of the molecules tell us that there are many hydrophilic interactions that could facilitate the binding with the receptors.…”

Section: Resultsmentioning

confidence: 99%

“…The differences between these parameters may certainly be due to the correlation effect of the electrons and the position of the methyl group in the molecules. These values were calculated using formulae given in literature (Ejuh et al 2018a , b ; Tadjouteu Assatse et al 2019b ; Veved et al 2019 ; Fonkem et al 2019 , 2020 ; Yossa Kamsi et al 2019 ; Veved et al 2020 ). The large values of the average electric field, the electric susceptibility, refractive index and the small value of the dielectric constant of the molecules Theophylline and Theobromine permit us to say that these molecules have potential applications in the development of optoelectronic devices which is in line with the reference (Livshits et al 2014 ).…”

Section: Resultsmentioning

confidence: 99%

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Determination of the structural, electronic, optoelectronic and thermodynamic properties of the methylxanthine molecules theophylline and theobromine

et al. 2020

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RHF and DFT (wB97XD and B3LYP) methods with the 6-31++G** basis set have been used to study structural, optoelectronic and thermodynamic properties of Theophylline and Theobromine. Dipole moment, average polarizability, anisotropy, first-order molecular hyperpolarizability, second-order molecular polarizability, HOMO and LOMO energy gap, molar refractivity, chemical hardness, chemical softness, electronic chemical potential, electronegativity, electrophilicity index, dielectric constant, electric susceptibility, refractive index and their thermodynamic properties have equally been calculated. To understand the vibrational analysis of our system, IR and RAMAN frequencies were calculated and described. Results reveal that molecules can have applications in linear and nonlinear optical devices, photonic devices and in molecular electronics. Equally, from dipole moment, average polarizability, anisotropy, first-order molecular hyperpolarizability, second-order molecular polarizability, HOMO and LOMO energy gap, molar refractivity, chemical hardness, chemical softness, electronic chemical potential, electronegativity, electrophilicity index and literature we suggest that Theophylline and Theobromine be consider as candidates for the treatment of COVID-19 and other respiratory diseases. Electronic supplementary material The online version of this article (10.1007/s11082-020-02617-w) contains supplementary material, which is available to authorized users.

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Enhancing energy storage property of polymer nanocomposites by rationally regulating shell thickness of core–shell structured nanoparticles

et al. 2023

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Design of core-shell structure for ceramic filler is an effective way to improve the electric insulation property of polymer matrix. However, it still faces the disadvantage of a low dielectric constant, inhibiting the increase in energy storage density. Herein, we propose an effective strategy for regulating shell thickness to induce dielectric polarization, which simultaneously improves dielectric constant and breakdown strength of polyvinylidene difluoride (PVDF)-based nanocomposite incorporated by core-shell structured BaTiO 3 @-SiO 2 (BT@SO) nanoparticles. The results show that BT@SO fillers with a moderate SiO 2 shell thickness of 15 nm and a low content of 1.0 vol% enhances dielectric constant and breakdown strength of PVDF-based nanocomposite to 14.7 and 500.5 MV/m, respectively. Compared with pure PVDF, the dielectric constant and breakdown strength of PVDF/BT@SO are increased by 82.2% and 61.3%, respectively. Comprehensively, its discharge energy density is enhanced by 352%, up to 12.2 J/cm 3 , which is attributed to the high induced polarization of charge confinement and the multi-function combined effects of SiO 2 shell as a deep trap, barrier and adsorption layer. This study provides more insight into the interface control mechanism of core-shell nanostructure, and offers a theoretical basis for designing polymer nanocomposites with high energy storage density.

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Effect of HfO2 on the dielectric, optoelectronic and energy harvesting properties of PVDF

Cited by 14 publications

References 57 publications

Study of the structural, chemical descriptors and optoelectronic properties of the drugs Hydroxychloroquine and Azithromycin

Study of the structural, chemical descriptors and optoelectronic properties of the drugs Hydroxychloroquine and Azithromycin

Determination of the structural, electronic, optoelectronic and thermodynamic properties of the methylxanthine molecules theophylline and theobromine

Enhancing energy storage property of polymer nanocomposites by rationally regulating shell thickness of core–shell structured nanoparticles

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