Computational determination of the Electronic and Nonlinear Optical properties of the molecules 2-(4-aminophenyl) Quinoline, 4-(4-aminophenyl) Quinoline, Anthracene, Anthraquinone and Phenanthrene

Ejuh, Geh Wilson; Nouemo, S.; Fridolin, Tchangnwa Nya; Marie, Ndjaka Jean

doi:10.1016/j.matlet.2016.04.097

Cited by 63 publications

(17 citation statements)

References 38 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…While initial work in the field of organic photonics focused on polymers [145,146], organic small molecules are emerging as an alternative material for a wide range of applications [147][148][149][150][151][152][153]. Organic nonlinear optical small molecules are π-conjugated molecules, and the strong nonlinear optical susceptibilities and rapid responses are based on highly movable π-electrons along the molecular backbone [154][155][156][157][158]. While the timescales of the nonlinear response are comparable, the magnitudes that can be achieved are larger than in conventional crystalline systems, enabling higher performing devices.…”

Section: Organic Materialsmentioning

confidence: 99%

Nonlinear nanophotonic devices in the ultraviolet to visible wavelength range

Chen

et al. 2020

Nanophotonics

View full text Add to dashboard Cite

AbstractAlthough the first lasers invented operated in the visible, the first on-chip devices were optimized for near-infrared (IR) performance driven by demand in telecommunications. However, as the applications of integrated photonics has broadened, the wavelength demand has as well, and we are now returning to the visible (Vis) and pushing into the ultraviolet (UV). This shift has required innovations in device design and in materials as well as leveraging nonlinear behavior to reach these wavelengths. This review discusses the key nonlinear phenomena that can be used as well as presents several emerging material systems and devices that have reached the UV–Vis wavelength range.

show abstract

Section: Organic Materialsmentioning

confidence: 99%

Nonlinear nanophotonic devices in the ultraviolet to visible wavelength range

Chen

et al. 2020

Nanophotonics

View full text Add to dashboard Cite

show abstract

“…Density functional theory (DFT) is greatly used in molecular computational study. This computational method reproduces very well the experimental properties of molecules such as geometrical structures, vibrational properties, and nonlinear and electronic properties [16,17]. Recently, it has been reported that the van der Waals interactions play a major role in the encapsulation of molecules inside carbon nanotubes [18].…”

Section: Introductionmentioning

confidence: 75%

“…The analysis of electronic properties of organic molecules is usually related to frontier orbitals [17]. The HOMO and LUMO orbitals and the density of states (DOS) plot of the studied molecule are shown in Figures 5 and 6.…”

Section: Nonlinear and Electronic Properties Gibbs Free Energy Of Somentioning

confidence: 99%

Computational Studies on the Molecule 1-(2-Hydroxyethyl)-5-Fluorouracil in Gas Phase and Aqueous Solution and Prediction of Its Confinement inside Capped Nanotubes

Assatse

Ejuh

Tchoffo

et al. 2019

Advances in Condensed Matter Physics

View full text Add to dashboard Cite

Density functional theory (DFT) calculations were performed on a fluorouracil derivative at the B3LYP/6−31+G(d) level. Furthermore, the ONIOM method was performed to investigate the possibility of its confinement inside capped nanotubes. The results found of the structural parameters of the optimized molecule are in good agreement with experimental data. The analysis of thermodynamic properties leads us to predict that the confinement of the studied molecule inside capped nanotubes SWCNT(12,0), SWCNT(14,0), and SWCNT(16,0) is possible. The large values found suggest a good stability for the studied molecule. The predicted nonlinear optical (NLO) properties of the studied molecule are much greater than those of urea. Thereby, it is a good candidate as second-order NLO material. The calculated û values suggest that the studied molecule is more soluble than the 5-FU molecule. The results of quantum molecular descriptors show that the studied molecule is hard electrophile and strongly reactive.

show abstract

“…where β is the first molecular hyperpolarizability, γ is the second molecular hyperpolarizability. A number of studies have been done to discover these properties for different molecules, like Labidi et al [14] studied all-trans hexatriene for the substitution effects on the polarizability and hyperpolarizability, while Atalay et al [15] studied some donor-acceptor oxadiazoles for linear and nonlinear optical properties using Hartree-Fock method; and Zafar et al studied non-linear optical properties of 1, 4-Diamino-9, 10-Anthraquionone [16], and many more [17,18]. There are studies present on NLO properties for natural pigments also [19].…”

Section: Introductionmentioning

confidence: 99%

Density functional theory calculations for electronic, optoelectronic and thermodynamic properties of dibenzothiophene metal complexes

Srivastava¹,

Khan²

2020

Mater. Res. Express

View full text Add to dashboard Cite

The modelling and geometry optimisation of metal-organic complexes of dibenzothiophene have been done to analyse their electronic, optoelectronic, and thermodynamic properties in the gas phase and in solvent phase (Heptane, Chloroform, Dichloroethane, Ethanol, Acetonitrile, Water). The Density functional theory (DFT) has been used to deduce the properties like polarizability (α), dipole moment (μ), first hyperpolarizability (β), second hyperpolarizability (γ), susceptibility (χ), dielectric constant (ò), refractive index (n), and thermodynamic properties, using the B3LYP functional and LANL2DZ basis function. The high values of n, χ, β, and α, and the small values of HOMO-LUMO energy gap, and ò affirm good optoelectronic and electronic applications for the studied molecules.

show abstract

Computational determination of the Electronic and Nonlinear Optical properties of the molecules 2-(4-aminophenyl) Quinoline, 4-(4-aminophenyl) Quinoline, Anthracene, Anthraquinone and Phenanthrene

Cited by 63 publications

References 38 publications

Nonlinear nanophotonic devices in the ultraviolet to visible wavelength range

Nonlinear nanophotonic devices in the ultraviolet to visible wavelength range

Computational Studies on the Molecule 1-(2-Hydroxyethyl)-5-Fluorouracil in Gas Phase and Aqueous Solution and Prediction of Its Confinement inside Capped Nanotubes

Density functional theory calculations for electronic, optoelectronic and thermodynamic properties of dibenzothiophene metal complexes

Contact Info

Product

Resources

About