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

Molecules ◽  
2021 ◽  
Vol 27 (1) ◽  
pp. 145
Author(s):  
Abdulrahman I. Almansour ◽  
Natarajan Arumugam ◽  
Saradh Prasad ◽  
Raju Suresh Kumar ◽  
Mohamad S. Alsalhi ◽  
...  
Keyword(s):  
Optical Properties ◽  
Zno Nanoparticles ◽  
Density Functional ◽  
Energy Gap ◽  
Stokes Shift ◽  
Quinoline Derivative ◽  
Nanosecond Laser ◽  
Random Laser ◽  
Potential Applications ◽  
Good Yielding

Quinoline Schiff bases display potential applications in optoelectronics and laser fields because of their unique optical properties that arise from extensive delocalization of the electron cloud, and a high order of non-linearity. In this context, a new class of conjugated quinoline-derivative viz. N-(quinolin-3-ylmethylene)anilines were synthesized from 2-hydroxyquinoline-3-carbaldehyde in two good yielding steps. The ability of these imines to accept an electron from a donor is denoted by their electron acceptor number and sites, which is calculated using density functional theory (DFT). The optical properties such as FT-IR, Raman, UV-VIS, and EDS spectra were calculated using TD-DFT, which also provided the energy gap, HOMO-LUMO structure. The optical properties of the synthesized imino quinolines were experimentally studied using photoluminescence and absorption spectroscopy. The properties such as Stokes shift and quantum yield were calculated using experimental data. Furthermore, the compound bearing a methyl group on the aryl ring and ZnO nanoparticles (hydrothermally synthesized) were dissolved in toluene, and optically excited with a 355 nm nanosecond laser, which produced a random laser.

Theoretical investigation on tautomerism and NLO properties of Salicylideneaniline derivatives

2021 ◽  
Author(s):  
N. Daho ◽  
N. Benhalima ◽  
F. KHELFAOUI ◽  
O. SADOUKI ◽  
M. Elkeurti ◽  
...  
Keyword(s):  
Optical Properties ◽  
Density Functional ◽  
Energy Gap ◽  
Intramolecular Proton Transfer ◽  
Basis Set ◽  
Frontier Molecular Orbital ◽  
Molecular Orbital Calculations ◽  
Visible Absorption ◽  
Charge Delocalization ◽  
Intramolecular Hydrogen

In this work, a comprehensive investigation of the salicylideneaniline derivatives is carried out using density functional theory to determine their linear and non-linear optical properties. Geometry optimizations, for gas and solvent phases, of the tautomers (enol and keto forms) are calculated using B3LYP levels with 6–31G (d,p) basis set . An intramolecular proton transfer, for 1SA-E and 2SA-E, is performed by a PES scan process at the B3LYP/6-31G (d,p) level. The optical properties are determined and show that they have extremely high nonlinear optical properties. In addition, the RDG analysis, MEP, and gap energy are calculated. The low energy gap value indicates the possibility of intramolecular charge transfer. The frontier molecular orbital calculations clearly show the inverse relationship of HOMO–LUMO gap with the first-order hyperpolarizability (β = 59.6471 × 10-30 esu), confirming that the salicylideneaniline derivatives can be used as attractive future NLO materials. Therefore, the reactive sites are predicted using MEP and the visible absorption maxima are analyzed using a theoretical UV–Vis spectrum. Natural bond orbitals are used to investigate the stability, charge delocalization, and intramolecular hydrogen bond.

Preparation and investigations of electrical and optical properties of thin composite layers PAN/SiO2, TiO2 and Bi2O3

2018 ◽  
Vol 1 (91) ◽  
pp. 15-22
Author(s):  
W. Matysiak ◽  
P. Jarka ◽  
T. Tański
Keyword(s):  
Thin Films ◽  
Optical Properties ◽  
Mass Concentration ◽  
Energy Gap ◽  
Absorption Function ◽  
Force Microscopy ◽  
Composite Layers ◽  
Coating Method ◽  
Potential Applications ◽  
The Individual

Purpose: The aim of this study was to present the influence of mass concentration of the reinforcement phase on the structure and optical properties of the obtained composite thin films with a polymer matrix reinforced by SiO2, TiO2 and Bi2O3 nanoparticles, produced by the spin-coating method. Design/methodology/approach: To produce composite materials, 10% wt. polymer solutions of polyacrylonitrile (PAN) and N, N - Dimethyloformamide (DMF) were used, containing nanoparticles with a mass concentration ratio of, sequentially: 0, 4, 8, 12%. The morphology, structure and chemical composition of the obtained thin films were determined on the basis of surface topography images, taken using atomic force microscopy (AFM) and a scanning electron microscope (SEM) with EDX and QBSD spectrometers. In order to analyse the optical properties, UV-Visible spectroscopy (UV-Vis) was used. The width of the band gap was determined on the basis of the absorption spectra of radiation (UV-Vis). Findings: The carried out morphology and surface structure research showed that with increasing mass increased porosity of the produced coating surface was observed. In addition, the greater the diameter of the applied ceramic nanoparticles, the more noticeable this effect was. The analysis of the optical properties of the obtained nanomaterials, carried out based on the registered spectra in absorption function of the wavelength, revealed a strong absorption of this type of layers under ultraviolet radiation. Research limitations/implications: The nanostructured materials as components provides nanocomposite optical properties, such as absorption and width of the energy gap. In addition, nanoparticle content causes changes of the surface morphology, which is an important parameter of thin films in potential applications. Originality/value: The properties of films depend not only on the individual components used, but also on the morphology and the interfacial characteristics.

ELECTRONIC AND OPTICAL PROPERTIES OF HYDROGENATED SILICON CLUSTERS

1996 ◽  
Vol 03 (01) ◽  
pp. 127-131 ◽  
Author(s):  
T. UDA
Keyword(s):  
Optical Properties ◽  
Density Functional ◽  
Energy Gap ◽  
Lattice Relaxation ◽  
Transition Elements ◽  
Silicon Clusters ◽  
Hydrogenated Silicon ◽  
Electronic And Optical Properties ◽  
Relaxation Temperature ◽  
Structurally Stable

Pseudopotential density-functional calculations of structural, electronic, and optical properties of nanoscale silicon clusters are presented. Perfectly hydrogen-saturated clusters are found to be structurally stable. The energy gap shows substantial blueshift and the dipole transition across the gap is allowed. The effect of dehydrogenation upon transition elements is examined, taking into account the lattice relaxation. Temperature dependence of luminescence intensity is also investigated.

STRUCTURAL, ELECTRONIC, MAGNETIC, AND OPTICAL PROPERTIES OF 3d TRANSITION METAL ENDOHEDRAL M@Ge12H12(M=Sc–Ni) CLUSTERS

2013 ◽  
Vol 12 (07) ◽  
pp. 1350063 ◽  
Author(s):  
CHUNMEI TANG ◽  
WEIHUA ZHU ◽  
AIMEI ZHANG ◽  
MINGYI LIU ◽  
KAIXIAO ZHANG
Keyword(s):  
Optical Properties ◽  
Energy Gap ◽  
Visible Region ◽  
Closed Shell ◽  
Building Blocks ◽  
Potential Applications ◽  
Vertical Electron Affinity ◽  
Ni Clusters ◽  
Homo Lumo ◽  
Magic Cluster

The fulerine- Ni @ Ge 12 H 12 structure, which composes of four pentagons and four rhombi and is like a fullerene, has a closed-shell electronic structure, the largest HOMO–LUMO energy gap, the highest vertical ionization potential, and the lowest vertical electron affinity. All of these properties are characteristic of a magic cluster, therefore, we strongly suggest fulerine- Ni @ Ge 12 H 12 should be a magic cluster and promising as building blocks in developing cluster-assembled nanomaterials. This can be interpreted by the weak interaction between Ni and the cage together with the transference of two electrons from the 4s orbital to the 3d orbital of Ni . The magnetic moment of fulerine- M @ Ge 12 H 12( M = Sc – Ni ) varies from 0 to 3 μB, implying they have potential applications in developing new nanomaterials with tunable magnetic properties. The calculated TDDFT optical properties of fulerine- M @ Ge 12 H 12( M = Sc – Ni ) can be tuned broadly in the ultraviolet–visible region. This is very important for optoelectronic applications.

scholarly journals A DFT Study of the Impact of Doping on the Electronic and Optical Properties of Indium Nitride Nanocage

2021 ◽  
Author(s):  
Amarjyoti Das ◽  
Rajesh Kumar Yadav
Keyword(s):  
Optical Properties ◽  
Electronic Properties ◽  
Density Functional ◽  
Chemical Potential ◽  
Energy Gap ◽  
Indium Nitride ◽  
Wavelength Region ◽  
Binding Energies ◽  
Electronic And Optical Properties ◽  
The Impact

Abstract Density functional theory (DFT) calculations are used to investigate the structural, electronic, and optical properties of the significant fullerene-like cage of In12N12 nanoclusters with Zn (group II) and Si (group IV) dopants. In terms of formation energies and binding energies, the structural stability of the nanocages were studied. It has been seen that stability of the structure is slightly increases with the inclusion of doping. The study found that both the dopants significantly reduce the energy gap of the In12N12 nanocluster. The electronic properties of the In12N12 nanocluster seems to be sensitive to dopants, and it could be altered by a specific impurity. Moreover, electronic properties such as density of states (DOS) analysis, dipole moment, HOMO energies, LUMO energies, energy gaps, chemical potential, electron affinity, ionization potential, hardness, and electrophilicity index are also discussed. The optical absorption spectra of pure and doped nanocages were computed using TDDFT formalism. The maximum wavelength of the pure In12N12 nanocage is moved towards higher wavelength region within the infrared region after doping with Zn and Si, indicating a redshift.

scholarly journals Prediction of electronic and optical properties for Zn1-xCdxSeyTe1-y quaternary alloys: First-principles study

2021 ◽  
Vol 67 (4 Jul-Aug) ◽  
pp. 041001
Author(s):  
K. Benchikh ◽  
M. Benchehima ◽  
H. A. Bid ◽  
A. Chabane Chaouche
Keyword(s):  
Optical Properties ◽  
Density Functional ◽  
Energy Gap ◽  
Local Density ◽  
Quaternary Alloy ◽  
Full Potential ◽  
Generalized Gradient ◽  
Quaternary Alloys ◽  
Electronic And Optical Properties ◽  
The Density Functional Theory

In the present work, the density functional theory (DFT) was performed for the investigation of the structural, electronic and optical properties of the Zn1-xCdxSeyTe1-y quaternary alloys using the full potential linearized augmented plane wave (FP-LAPW) method. For the calculations of the structural properties we have used the Perdew-Burke-Ernzerhof generalized gradient approximation (GGA-PBEsol). On other hand, the electronic properties have been computed within the local density approximation (LDA) in adding to the Tran-Blaha modified Becker-Johnson (TB-mBJ) approach. Our results indicate that the lattice constant, as well as the bulk modulus and the energy gap for the Zn1-xCdxSeyTe1-y quaternary show almost linear variations on the concentration x (0.125≤x≤0.875). In addition, the simulated band structures for theZn1-xCdxSeyTe1-y quaternary exhibits a direct-gap for all concentrations. Moreover, low bowing parameters are observed. Also, some interesting optical properties such as dielectric constant, refractive index, extinction coefficient, absorption coefficient and reflectivity have been calculated by using the TB-mBJ method.  The results of our computations shows that theZn1-xCdxSeyTe1-y quaternary alloy is a promissing candidate for optoelectronic applications. It is noteworthy that the present work is the first theoretical study of the quaternary of interest using the FP-LAPW calculations.

scholarly journals DFT Study of Super Halogen Doped Borophene With Enhanced Nonlinear Optical Properties

2021 ◽  
Author(s):  
Muhammad Ishaq ◽  
Rao Aqil Shehzad ◽  
Khurshid Ayub ◽  
javed iqbal
Keyword(s):  
Optical Properties ◽  
Density Functional ◽  
Nonlinear Optical ◽  
Energy Gap ◽  
High Capacity ◽  
Lithium Ion ◽  
Vertical Ionization Energy ◽  
Non Linear ◽  
Linear Optical Properties ◽  
Linear Optical

Abstract The concern of the present study is to investigate the non-linear optical properties of super halogen doped borophene owing to its broad applications. The first principle study of the material for its non-linear optical properties elaborated its use for electrical and optical applications. The super halogen-based borophene in lithium ion-based batteries and medical appliances have made it one of the most potential materials for optoelectronics. First, hyperpolarizability (βo) of pure and doped B36 is computed and the difference between their values was examined. The vertical ionization energy (VIE) was calculated for pure and doped systems. The interaction energy (Eint) for all combinations was computed. It would be expected to one of the best materials to have high capacity and resistance. For all the calculations and to calculate the HOMO and LUMO energy gap, the density functional theory (DFT) method was used. After observing all the above properties, it was predicted that these combinations are more beneficial and displayed the better nonlinear optical (NLO) for electronic devices.

First-Principle Study of the Structural, Electronic, and Optical Properties of Cubic Cesium Lead Halide Perovskites for Photovoltaic System

2020 ◽  
Vol 4 (2) ◽  
pp. 1-16
Author(s):  
Muhammad Waqas
Keyword(s):  
Optical Properties ◽  
Band Gap ◽  
Density Functional ◽  
Covalent Bond ◽  
Wide Band ◽  
Photovoltaic System ◽  
Full Potential ◽  
Potential Applications ◽  
Halide Perovskites ◽  
Lead Halide

Lead halide perovskites have attracted considerable attention as optoelectronic materials because these materials have high photovoltaic conversion efficiency. The current study is based on Density Functional Theory (DFT). This theory was used to calculate the structural, optical, and electronic properties of the lead halide perovskites CsPbX3 (X = Chlorine (Cl), Bromine (Br), Iodine (I)) compounds . In order to calculate the above mentioned properties of cubic perovskites CsPbX3 (X = Cl, Br, I), Full Potential Linear Augmented Plane Wave (FP-LAPW) method was implemented in conjunction with DFT utilizing LDA, GGA-PBE and mBJ approximations. A good agreement was found between experimentally measured values and theoretically calculated lattice constants. These compounds have a direct and wide band gap located at the point of R-symmetry, while the band gap decreases from ‘Cl’ to ‘I’ down the group. The densities of electrons revealed a strong ionic bond between Cs and halides and a strong covalent bond between ‘Pb’ and (Cl, Br, and I). The dielectric functions (reflectivity, refractive indices, absorption coefficients), optical conductivities (real and imaginary part) and other optical properties indicated that these compounds have novel energy harvester applications. The modeling of these perovskite compounds shows that they have high absorption power and direct band gaps in visible ultraviolet range and it also shows that these compounds have potential applications in solar cells.

scholarly journals Density Functional Theory Investigation of the Doping Effects of Bromine and Fluorine on the Electronic and Optical Properties of Neutral and Ionic Perylene

2021 ◽  
pp. 1-13
Author(s):  
Auwal A. Abubakar ◽  
A. B. Suleiman ◽  
A. S. Gidado
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Density Functional ◽  
Energy Gap ◽  
Chemical Hardness ◽  
Functional Theory ◽  
Bond Lengths ◽  
Hybrid Molecules ◽  
Non Linear ◽  
Linear Optical Properties

Perylene and its derivatives are some of the promising organic semiconductors. They have found vast applications in many areas such as photovoltaic systems, organic light-emitting diodes, and so on. The instability of organic molecules under ambient conditions is one factor deterring the commercialization of organic semiconductor devices. Currently, most of the investigation of Perylene and its derivatives concentrated on its diimide and bisimide derivatives. In this work, an investigation of the effects of doping Bromine and Fluorine on the electronic and non-linear optical properties was carried out based on Density Functional Theory (DFT) as implemented in the Gaussian 09 software package. We computed the Molecular geometries of the molecules, HOMO-LUMO energy gap, global chemical indices and non-linear optical properties using the same method. The bond lengths and angles of the mono-halogenated molecules at different charge states were found to be less than that of the isolated Perylene. 1-fluoroperylene was found to be the most stable amongst the studied molecule for having the least bond angles and bond lengths. In the calculation of the energy bandgap neutral 1-fluoroperylene was observed to have the highest energy gap 3.0414 eV and 3.0507 eV for 6-31++G(d,p) and 6-311++G(d,p) basis sets respectively. These results were found to agree with the existing literature. This reconfirmed 1-fluoroperylene as the most stable molecule. The computations of the ionic molecules reported small values of the energy gap. The molecule with the most chemical hardness was obtained to be the neutral 1-fluoroperylene with a chemical hardness of 1.5253eV. All the ionic molecules results were found to be more reactive than their neutral form for having lower values of chemical hardness. For NLO calculations, the results showed an increment in their values with the ionic hybrid molecules having the largest values.  In the case of first-order hyper-polarizability, 1-bromoperylene (neutral), 1-fluoroperylene (neutral), 1-bromoperylene (anionic), 1-fluoroperylene (anionic), 1-bromoperylene (cationic) and 1-fluoroperylene (cationic) were found to be 73.93%, 1.71%, 83.9%, 39.2%,38.7% and 41.7% larger than that of Urea respectively. These calculated results make these hybrid molecules suitable for a wide range of optoelectronic applications.

Designing and Encapsulation of Inorganic Al12N12 Nanoclusters with Be, Mg, and Ca Metals for Efficient Hydrogen Adsorption: A Step Forward Towards Hydrogen Storage Materials

2021 ◽  
pp. 1-19
Author(s):  
Muhammad Yasir Mehboob ◽  
Riaz Hussain ◽  
Zobia Irshad ◽  
Ume Farwa ◽  
Muhammad Adnan ◽  
...  
Keyword(s):  
Optical Properties ◽  
Hydrogen Storage ◽  
Adsorption Energy ◽  
Density Functional ◽  
Hydrogen Adsorption ◽  
Energy Gap ◽  
Earth Metal ◽  
Partial Density ◽  
Geometrical Parameters ◽  
Adsorption Parameters

Nanoclusters such as Al[Formula: see text]N[Formula: see text] have received increased attention due to their diverse applications in the fields of optoelectronics and energy storage. In this paper, we have investigated a series of alkaline earth metal (AEM)-encapsulated Al[Formula: see text]N[Formula: see text] nanoclusters for hydrogen adsorption. Thermodynamic adsorption parameters, optical and nonlinear optical properties were investigated using density functional theory (DFT) at the B3LYP/6-31G(d,p) level of theory. Encapsulation of AEMs (Be, Mg and Ca) is an effective strategy to improve the NLO reaction and thermodynamic and adsorption properties of Al[Formula: see text]N[Formula: see text] nanoclusters. The adsorption energies ranging from [Formula: see text]26.57[Formula: see text]kJ/mol to [Formula: see text]213.33[Formula: see text]kJ/mol for the three guests (Be, Mg and Ca) capsulated Al[Formula: see text]N[Formula: see text] nanoclusters are observed. The adsorption energy is affected by the size of the nanocage. Therefore, Ca- and Mg-encapsulated cages show higher values of adsorption energy. Overall, an increase in adsorption energy ([Formula: see text][Formula: see text]kJ/mol to [Formula: see text]91.06[Formula: see text]kJ/mol) is observed for (Be, Mg and Ca) encapsulated Al[Formula: see text]N[Formula: see text] nanoclusters compared to untreated Al[Formula: see text]N[Formula: see text] and H2-Al[Formula: see text]N[Formula: see text] cages. Moreover, adsorption of hydrogen on AEMs encapsulated in Al[Formula: see text]N[Formula: see text] leads to a decrease in the HOMO-LUMO energy gap with an enhancement of linear and nonlinear hyperpolarizability. All hydrogen-adsorbed AEMs Al[Formula: see text]N[Formula: see text] nanocages exhibit large [Formula: see text] and [Formula: see text] values, suggesting that these systems are potential candidates for optical materials. Various geometrical parameters such as frontier molecular orbitals (FMOs), partial density of states, global quantum descriptor of reactivity, natural bond orbital testing and molecular electrostatic strength analyses were performed to investigate the thermodynamic stability of all the studied systems. The results obtained confirmed that the designed systems are suitable for hydrogen storage. Therefore, we recommend that these systems be investigated for their hydrogen storage and optical properties.

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