Photonic, spectroscopic properties and electronic structure of PTCDI-C8 organic nanostructure

Gündüz, Bayram; Kurban, Mustafa

doi:10.1016/j.vibspec.2018.02.008

Cited by 45 publications

(18 citation statements)

References 46 publications

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“…The two characteristic peaks of monolayer MoS 2 (E 1 2g at 384 cm À1 and A 1g at 404 cm À1 ) remain unchanged while four new peaks appear after the deposition of PTCDI-C13, corresponding to the Raman signal of PTCDI-C13 molecules. Two peaks at 1295 and 1374 cm À1 correspond to carbon-hydrogen (CAH) bond and the other two peaks at 1450 and 1568 cm À1 correspond to the benzene ring signal [43]. These Raman signals along with AFM images evidently corroborate the existence of PTCDI-C13 molecules on the MoS 2 surface.…”

Section: Resultsmentioning

confidence: 54%

Efficient passivation of monolayer MoS2 by epitaxially grown 2D organic crystals

Chen

Sun

et al. 2019

Science Bulletin

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Section: Resultsmentioning

confidence: 54%

Efficient passivation of monolayer MoS2 by epitaxially grown 2D organic crystals

Chen

Sun

et al. 2019

Science Bulletin

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“…The type of optical transition and the energy band gap can be estimated by the Tauc and Menth's model. [44][45][46][47] αhν…”

Section: The Vibrational Frequencies Of Complexes 1 Andmentioning

confidence: 99%

“…The refractive index (n) and the extinction coefficient (k) of the complexes were calculated based on reflectance (R), absorption coefficient (α), and wavelength (λ) from the following equations [45][46][47] :…”

Section: The Refractive Index Dispersionmentioning

confidence: 99%

Novel Mn(II) and Zn(II) complexes of 6‐bromopicolinic acid as a potential optical material: Synthesis, spectral characterizations, linear, and nonlinear optical properties and density functional theory calculations

Avcı

Saeedi

Başoğlu

et al. 2020

Applied Organom Chemis

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The Mn(II) and Zn(II) complexes of 6-bromopicolinic acid (6-BrpicH) were synthesized for the first time, and their molecular structures were determined by X-ray diffraction (XRD) technique. The detailed experimental spectral studies were executed by Fourier-transform infrared (FT-IR) and UV-Vis spectra. The experimental optical properties, such as refractive index, linear polarizability, optical susceptibility, optical band gap, extinction coefficient, dielectric constant, and volume energy loss function (VELF) and surface energy loss function (SELF) parameters obtained from the transmission spectra with solution technique in ethanol solvent of these complexes, were investigated. Additionally, the refractive index (n), optical band gap, χ (1) (linear optical susceptibility), χ (3) (third-order nonlinear optical susceptibility), and first-and second-hyperpolarizability (β and γ) parameters were surveyed by using density functional theory (DFT)/HSEh1PBE/6-311G(d,p)/LanL2DZ level. The experimental and theoretical optical band gap energies of complex 2 were obtained at 4.26 and 4.67 eV. The experimental and theoretical n values of complex 1 in the mid-IR region were found to be 1.581 and 1.58 (in gas phase). The experimental linear optical α and χ (1) parameters were calculated at 31.73 × 10 −24 and 14.58 × 10 −2 esu for complex 1 in the mid-IR region; the corresponding theoretical parameters for complex 1 in the gas phase were obtained at 36.07 × 10 −24 and 18.35 × 10 −2 esu. The second-order nonlinear optical (NLO) results exhibit that complex 1 is a promising candidate to materials with the high second-order hyperpolarizability values obtained as 540.71 × 10 −36 and 56.83 × 10 −36 esu in ethanol solvent and gas phase. Moreover, the intermolecular and intramolecular bonding and the definition of coordination geometries around the central metal ions, as well as the electronic charge transfer interactions in the Mn(II) and Zn(II) complexes, were confirmed by natural bond orbital (NBO) analysis. To sum up, the detailed

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“…The 6–311G (d, p) basis set was used in the calculations. In order to test the validity and reliability of our calculations, CAM−B3LYP functional were also tested for accuracy and efficiency of the calculations because B3LYP actually underestimates HOMO‐LUMO gaps and underestimate excited‐state energies . The calculations were performed using the GAUSSIAN09 program package .…”

Section: Computational Detailsmentioning

confidence: 99%

Investigation of Structural, Vibrational Properties and Electronic Structure of Fluorene‐9‐Bisphenol: A DFT Approach

et al. 2018

Self Cite

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Bisphenol A (BPA) is a chemical used in a variety of materials and has adverse effects on endocrine system. The substitutes of BPA have been developed to produce BPA-free plastics. Fluorene-9-bisphenol (BPFL), has anti-oestrogenic effects, is one of those substitutes used in 'BPA-free' bottles. In this study, the physical, electronic and vibrational properties of BPFL molecule are investigated using density functional theory (DFT) calculations at B3LYP/6-311G (d, p) basis set. Bond distances, Fourier transform infrared (FT-IR) spectra, natural atomic charges, solvation energies, dipole moments and vibrational frequencies were carried out. The calculated bond distance for the optimized geometry of BPFL obtained from DFT calculations were compared with the measured results. Structural properties like radial distribution function (RDF) and probability distribution depending on coordination number have been calculated for the molecule. Ultraviolet-visible (UV-Vis) spectra characteristics and the electronic features, such as absorption wavelengths, frontier orbitals, excitation energies and band gap energy of BPFL were also recorded using time-dependent (TD) DFT approach based on optimized structure with different solvent environments. Finally, we investigated the effects of solvents on structural, electronic and vibrational frequencies of BPFL molecule.[a] Dr.

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Photonic, spectroscopic properties and electronic structure of PTCDI-C8 organic nanostructure

Cited by 45 publications

References 46 publications

Efficient passivation of monolayer MoS2 by epitaxially grown 2D organic crystals

Efficient passivation of monolayer MoS2 by epitaxially grown 2D organic crystals

Novel Mn(II) and Zn(II) complexes of 6‐bromopicolinic acid as a potential optical material: Synthesis, spectral characterizations, linear, and nonlinear optical properties and density functional theory calculations

Investigation of Structural, Vibrational Properties and Electronic Structure of Fluorene‐9‐Bisphenol: A DFT Approach

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