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Context: The effect of X (X = O, Se, N, P, F, Cl) doping on the adsorption of Zn atoms by WS2 was investigated based on first principles. The electronic structure and optical properties of the adsorbed system after atomic doping were calculated. It is found that the Zn atom adsorbed on the W top (Tw) site has the most stable structure. When an S atom is replaced with an X atom based on the adsorption system, where the adsorption energy decreases after doping of O, P, F, and Cl atoms compared to the undoped system, it means that each system is more stable after doping of these atoms; charge transfer shows that the adsorption system after P-atom doping the system around the Zn atom loses electrons while S-atom gains electrons, which indicates that P-atom doping is favorable for the adsorption of Zn by WS2, N, P-atom is introduced as p-type doping and F, Cl-atom is introduced undoped by n-type doping, and the band gap of the doped system is less than that of the undoped one. With the introduction of different dopant atoms, certain impurity energy levels are introduced into the adsorption system. The prohibited bandwidth around the Fermi energy level reduces the density of states, causing the doped system's density of states to shift to lower energies, among which the shifts of N, P, F, and Cl are more pronounced. The P-doped adsorption system shows a new peak near the energy of − 11 eV. In addition, the study of optical properties showed that the peak reflections of both doped and non-doped systems adsorbing Zn atoms appeared in the ultraviolet region; the absorbance coefficient of the doped system is moved in the lower energy direction and red-shifted after atom doping; in addition, the absorption coefficients and reflectance of the P, Se doped systems are enhanced in the wavelength range of 200–300 nm compared with that before doping, the dielectric function and CBM and VBM positions were also calculated further indicating the potential of Se-doped systems in improving photocatalytic efficiency. Methods: In this paper, the structure optimization of X (X = O, Se, N, P, F, Cl) doping on WS2 adsorbed Zn atom model is performed based on the CASTEP module in Materials-Studio software under the first principles using GGA and PBE generalized function. The corresponding binding energies, bond lengths, bond angles, charge densities, energy band structures, densities of states, and optical properties were also analyzed. The Monkhorst–Pack particular K-point sampling method is used in the calculations; the K-point grid is 6 × 6 × 1, and the cutoff energy for the plane wave expansion is 500 eV. After geometric optimization, the iterative accuracy converges to a value of less than 1 × 10−5 eV/atom for the total energy of each atom and less than 0.03 eV/Å for all atomic forces. The thickness of the vacuum layer was set to 20 Å to avoid the effect of interlayer interaction forces. In this paper, 27 atoms were used to form a 3 × 3 × 1 supercellular tungsten disulfide system consisting of 18 S atoms and 9 W atoms. [ABSTRACT FROM AUTHOR]

Context: To lessen the impact of the dangerous metal Cr, this paper applies the first principles to investigate the adsorption behavior and photoelectric properties of GaS on Cr. The effects of doped GaS on Cr adsorption behavior are investigated with four GaS systems, which are pure, boron (B)-doped, nitrogen (N)-doped, and oxygen (O)-doped, in order to maximize the characteristics of GaS for use in novel sectors, to obtain understanding of the impact of doping on the electronic structure and optical properties of GaS adsorption of Cr, as well as to promote the development of the material. Four GaS adsorbed Cr systems, pure, B-doped, N-doped, and O-doped, are optimized, and the optimized results show that the stable adsorption position of Cr on both pure and doped GaS is the top position of Ga atoms, whereas doped elements B, N, and O can promote the adsorption of Cr on GaS, and the order of the strength of this promotion is B > N > O. Method: In this paper, molecular simulation calculations and analyses using the CASTEP module in the software Materials Studio are performed to simulate the structure optimization of GaS-adsorbed Cr materials doped with B, N, and O atoms by using the generalized gradient approximation (GGA) plane-wave pseudopotential approach [1] and the Perdew-Burke-Ernzerhof (PBE) generalized function [2]. From the convergence test, it is reasonable to set the K-point network to 4 × 4 × 1 and the truncation energy to 500 eV [3]. In this paper, a 3 × 3 × 1 supercell structure with 18 S atoms and 18 Ga atoms is selected. The convergence value of the iterative accuracy is 1.0e − 5 eV/atom, and all the atomic forces are less than 0.02 eV/Å. A vacuum layer of 16 Å is also set in the C direction to avoid interlayer interactions of GaS. First, we optimize the geometry of the model and then analyze the nature of the adsorption energy and electronic structure corresponding to the model. [ABSTRACT FROM AUTHOR]

Iron impurities are believed to act as deep acceptors that can compensate for the n-type conductivity in as-grown Ga2O3, but several scientific issues, such as the site occupation of the Fe heteroatom and the complexes of Fe-doped β-Ga2O3 with native defects, are still lacking. In this paper, based on first-principle density functional theory calculations with the generalized gradient approximation approach, the controversy regarding the preferential Fe incorporation on the Ga site in the β-Ga2O3 crystal has been addressed, and our result demonstrates that Fe dopant is energetically favored on the octahedrally coordinated Ga site. The structural stabilities are confirmed by the formation energy calculations, the phonon dispersion relationships, and the strain-dependent analyses. The thermodynamic transition level Fe3+/Fe2+ is located at 0.52 eV below the conduction band minimum, which is consistent with Ingebrigtsen's theoretical conclusion, but slightly smaller than some experimental values between 0.78 eV and 1.2 eV. In order to provide direct guidance for material synthesis and property design in Fe-doped β-Ga2O3, the defect formation energies, charge transitional levels, and optical properties of the defective complexes with different kinds of native defects are investigated. Our results show that VGa and Oi can be easily formed for the Fe-doped β-Ga2O3 crystals under O-rich conditions, where the +3 charge state FeGaGai and −2 charge state FeGaOi are energetically favorable when the Fermi level approaches the valence and conduction band edges, respectively. Optical absorption shows that the complexes of FeGaGai and FeGaVGa can significantly enhance the optical absorption in the visible-infrared region, while the energy-loss function in the β-Ga2O3 material is almost negligible after the extra introduction of various intrinsic defects. [ABSTRACT FROM AUTHOR]

Context: The electronic properties and optical properties of Cr-doped monolayer WS2 under uniaxial compressive deformation have been investigated based on density functional theory. In terms of electronic structure properties, both intrinsic and doped system bandgaps decrease with the increase of compression deformation, and the values of the bandgap under the same compression deformation after Cr doping are reduced compared with the corresponding intrinsic states. When the compressive deformation reaches 10%, both the intrinsic and doped system band gaps are close to zero. New electronic states and impurity energy levels appear in the WS2 system when doped with Cr atoms. For the optical properties, the calculation and analysis of the dielectric function under each deformation regime of monolayer WS2 show that the compression deformation affects the dielectric function, and when the compression deformation is 10%, the un-doped and Cr-doped regimes show a decrease in ε1(ω) compared to the compression deformation of 8%. For each deformation system, the peak reflections occur in the ultraviolet region. Near the position where the second peak of the absorption spectrum appears, it can be seen that the ability of each system to absorb light gradually decreases with the increase of the amount of deformation and appears to be red-shifted to varying degrees. Methods: This study follows the initial principles of the density functional theory framework and is based on the CASTEP module of Materials-Studio software GGA and PBE generalizations are used to perform computations such as geometry optimization of the model. We have calculated the energy band structure of monolayer WS2 with intrinsic and compressive deformations of 2% and 4% using PBE and HSE06, respectively. The band gap values calculated using PBE are 1.802 eV, 1.663 eV, and 1.353 eV, respectively, and the band gap values calculated with HSE06 are 2.267 eV, 2.034 eV, 1.751 eV. The results show that the bandgap values calculated by HSE06 are significantly higher than those calculated by PBE, but the bandgap variations calculated by the two methods have the same trend, and the shape characteristics of the energy band structure are also the same. However, it is worth noting that the computation time required for the HSE06 calculation is much longer than that of the PBE, which is far beyond the capability of our computer hardware, and the purpose of this paper is to investigate the change rule of the effect of deformation on the bandgap value, so to save the computational resources, the next calculations are all calculated using the PBE. The Monkhorst–Pack special K-point sampling method is used in the calculations. The cutoff energy for the plane wave expansion is 400 eV, and the K-point grid is assumed to be 5 × 5 × 1. Following geometric optimization, the iterative precision converges to a value of less than 0.03 eV/Å for all atomic forces and at least 1 × 10−5 eV/atom for the total energy of each atom. The vacuum layer's thickness was selected at 20 Å to mitigate the impact of the interlayer contact force. [ABSTRACT FROM AUTHOR]

Context: The electronic properties and optical properties of Cr-doped monolayer WS2 under uniaxial compressive deformation have been investigated based on density functional theory. In terms of electronic structure properties, both intrinsic and doped system bandgaps decrease with the increase of compression deformation, and the values of the bandgap under the same compression deformation after Cr doping are reduced compared with the corresponding intrinsic states. When the compressive deformation reaches 10%, both the intrinsic and doped system band gaps are close to zero. New electronic states and impurity energy levels appear in the WS2 system when doped with Cr atoms. For the optical properties, the calculation and analysis of the dielectric function under each deformation regime of monolayer WS2 show that the compression deformation affects the dielectric function, and when the compression deformation is 10%, the un-doped and Cr-doped regimes show a decrease in ε1(ω) compared to the compression deformation of 8%. For each deformation system, the peak reflections occur in the ultraviolet region. Near the position where the second peak of the absorption spectrum appears, it can be seen that the ability of each system to absorb light gradually decreases with the increase of the amount of deformation and appears to be red-shifted to varying degrees. Methods: This study follows the initial principles of the density functional theory framework and is based on the CASTEP module of Materials-Studio software GGA and PBE generalizations are used to perform computations such as geometry optimization of the model. We have calculated the energy band structure of monolayer WS2 with intrinsic and compressive deformations of 2% and 4% using PBE and HSE06, respectively. The band gap values calculated using PBE are 1.802 eV, 1.663 eV, and 1.353 eV, respectively, and the band gap values calculated with HSE06 are 2.267 eV, 2.034 eV, 1.751 eV. The results show that the bandgap values calculated by HSE06 are significantly higher than those calculated by PBE, but the bandgap variations calculated by the two methods have the same trend, and the shape characteristics of the energy band structure are also the same. However, it is worth noting that the computation time required for the HSE06 calculation is much longer than that of the PBE, which is far beyond the capability of our computer hardware, and the purpose of this paper is to investigate the change rule of the effect of deformation on the bandgap value, so to save the computational resources, the next calculations are all calculated using the PBE. The Monkhorst–Pack special K-point sampling method is used in the calculations. The cutoff energy for the plane wave expansion is 400 eV, and the K-point grid is assumed to be 5 × 5 × 1. Following geometric optimization, the iterative precision converges to a value of less than 0.03 eV/Å for all atomic forces and at least 1 × 10−5 eV/atom for the total energy of each atom. The vacuum layer's thickness was selected at 20 Å to mitigate the impact of the interlayer contact force. [ABSTRACT FROM AUTHOR]

The purpose of this paper is to study the effect of PbO doping of multicomponent composite glass-like ceramics based on TeO2, WO3, Bi2O3, MoO3, and SiO2, which are one of the promising materials for gamma radiation shielding. According to X-ray diffraction data, it was found that the PbO dopant concentration increase from 0.10 to 0.20–0.25 mol results in the initialization of the phase transformation and structural ordering processes, which are expressed in the formation of SiO2 and PbWO4 phases, and the crystallinity degree growth. An analysis of the optical properties showed that a change in the ratio of the contributions of the amorphous and ordered fractions leads to the optical density increase and the band gap alteration, as well as a variation in the optical characteristics. During the study of the strength and mechanical properties of the synthesized ceramics, depending on the dopant concentration, it was found that when inclusions in the form of PbWO4 are formed in the structure, the strength characteristics increase by 70–80% compared to the initial data, which indicates the doping efficiency and a rise in the mechanical strength of ceramics to external influences. During evaluation of the shielding protective characteristics of the synthesized ceramics, it was revealed that the formation of PbWO4 in the structure results in a rise in the high-energy gamma ray absorption efficiency. [ABSTRACT FROM AUTHOR]

Core/shell pigments allow for the combination of the active anti-corrosion effect of the shell and the barrier effect of the core. This makes it possible to obtain anti-corrosion pigments, with a high—protective effect and low toxicity. Thus, the need for a comprehensive study of the properties of these pigments grows more urgent, before their application to paints and varnishes. The hiding power of core/shell pigments comes close to the one of pure polyaniline (PANi), when the PANi content in the pigment reaches 50 wt.%, with sulfuric and phosphoric acids used as dopants. This paper, also, shows that the blackness value of core/shell pigments with 10 wt.% PANi is around 35 and constant; for pure PANi, their blackness value is 40. When PANi content is 5 wt.%, kaolin-based pigment shows the lowest blackness, which happens due to a generally higher whiteness of kaolin. However, when the PANi content surpasses 10 wt.%, there seems to be no influence on the blackness of the core/shell pigments. The core/shell pigment with a 20 wt.% PANi is, optically, identical to a black-iron-oxide pigment. An increase in the PANi content of the core/shell pigment leads to an increase in the oil absorption of the samples. It was found that the dispersion process would be the most energy efficient for core/shell pigments, containing kaolin and talc as a core. [ABSTRACT FROM AUTHOR]

In this paper, we present a systematic computational study based on the density functional theory (DFT), which aims to shed light on the potential effects of doping gold Au clusters with platinum Pt atom, and to find new structural, magnetic and optical properties that platinum-doped gold clusters PtAun (n = 1-9) will have, so that clusters with the lowest and most stable energy are selected from the rest of the isomers for each cluster size. Stable structures with lower energy reveal that they have three-dimensional structures starting with n = 6. The process of doping gold Aun clusters with platinum Pt atom does not lead to an improvement in their stability, but we find that all the properties, whether magnetic or optical, changed for Aun clusters after doping with platinum. All calculated properties were discussed and compared with similar previous studies, where the magnetic moment, absorption, reflectivity, optical conductivity, refractive index, and damping coefficient showed impressive results as a function of the cluster size. All properties computed by the generalized gradient density approximation (GGA) were compared with the local density approximation (LDA). In general, the results showed that doping Aun clusters with platinum atom significantly changed their properties. [ABSTRACT FROM AUTHOR]

[Display omitted] • Synthesis of colloidal orthorhombic Cs 2 ZnBr 4 and tetragonal Cs 3 ZnBr 5 nanocrystals. • Crystalline phase of Cs 2 ZnBr 4 and Cs 3 ZnBr 5 depending on reaction temperature. • A blue photoluminescence (PLQY ∼8.92 %) of tetragonal Cs 3 ZnBr 5 phase. • A significant sub-bands at 345 and 400 nm at the optical band edge. A framework to understand the effects of an oxide-ligand environment on the photoluminescence (PL) of rare-earth-element-doped oxynitride compounds is well established, whereas the effects of halide coordination on crystal field splitting and the associated PL emission are rarely studied. In this paper, we report a synthetic route to alkali metal halide NCs of Cs 2 ZnBr 4 and Cs 3 ZnBr 5 with a broad blue PL emission and large Stokes shift. In particular, the zero-dimensional Cs 3 ZnBr 5 phase, in which the isolated [ZnBr] 4 2− units were completely separated by surrounding Cs+ cations, exhibited a strong blue PL emission at 437 nm with a PL quantum yield of 8.92 %. The formation of additional trap states or defects in the Cs 3 ZnBr 5 crystalline lattice can be associated with a relatively considerable bands at 345 and 400 nm of the optical band edge, resulting in singlet-to-singlet transition of localized excitons with a short lifetime of 3.74 ns. Therefore, herein we demonstrate that tunable alkali metal halide NCs have considerable potential for optoelectronic applications. [ABSTRACT FROM AUTHOR]

Lot of research is being carried out to develop solar cells which are economical with higher efficiencies. Many nanomaterials have been explored to tackle this issue. In this paper we have been used pure ZnS and cobalt doped ZnS nanoparticles which were hydrothermally synthesized from single source precursors using TX-100 as surfactant. The prepared precursors and samples were characterized using FTIR, TGA, XRD and UVVisible. The crystallite size of the nanoparticles calculated from the XRD analysis have been found in the range of 20-25 nm. UV-Visible analysis at room temperature shows absorption peaks in the UV-region. The optical bandgap calculated using Tauc's plot from the absorption data lies in the region of 3.2-3.5 eV. This study helps in understanding novel performance of Co-ZnS in comparison to pure ZnS nanoparticles for its use in solar cell applications due to increase in photocatalytic activity in visible region. [ABSTRACT FROM AUTHOR]

This paper is a part of a natural dye solar cell project. Conductive transparent oxide (CTO) films have been deposited onto preheated glass substrates using a spray pyrolysis technique. The optical, electrical, structural properties as well as thermal annealing and gamma radiation response were studied. The average optical energy gap of doped films for direct allowed and direct forbidden transitions were found to be 3.92 and 3.68 eV, respectively. The plasmon frequency and plasmon energy after doping were found to be 3.48 × 1014 s −1 and 0.23 eV. The negative absorbance of the doped film was observed in UV-Vis range after applying both thermal annealing and γ-dose irradiation with 22 kGy. The negative refractive index of the doped film in UV range (220 – 300 nm) is promising for optical applications. The electron mobility μe reached a maximum of 27.4 cm2 V−1 s−1 for Sb concentration of 10 %. The corresponding resistivity ρ, and sheet resistance Rs reached their minimum values of 1.1 × 10−3 Ω cm and 35 Ω sq−1, respectively. The dopant concentration has been increased from 4.13 × 1019 to 2.1 × 1020cm−3. The doped film was found to exhibit three diffraction peaks associated with (2 2 2), (2 0 0), and (2 1 1) reflection planes, of which the peak of (2 2 2) of Sb2O3 and the peak of (2 0 0) were very close. [ABSTRACT FROM AUTHOR]

The impact of different annealing temperatures on the Bi-doped GeTe thin films were investigated. The thin films have been prepared by using physical vapor deposition techniques (PVD). The Bismuth (Bi) is doped GeTe with ratio of 5%. Different characterizations techniques have been used to study the different properties of thin films with several annealing temperatures. It has been found that the film thickness decreases as the annealing temperature increases. The XRD patterns show that as-deposited and annealed Bi-doped GeTe films at 150°C, 200C, and 250C were fully amorphous, while the film annealed at 100 C was crystalline. FESEM image shows that the structure is amorphous with no grain appearing for the crystallite GeTe compound. Whereas the annealed thin films at 100C are well-appeared crystallites of GeTe with an average size of (110.64 nm). The thin films are annealed at (150, 200, and 250)C which reveals that the crystallite or grain is increased. An increase in the annealing temperature has been found to cause a significant shift in the absorption edge toward an extended wavelength and an overall reduction in transmittance. At a wavelength of 1100 nm, the transmittance dropped from 65.25% for as-deposited thin films to 32.57% for annealed thin films at 250 °C. Furthermore, when the annealing temperature rises from 100°C to 250°C, the optical band gap reduces from 0.95 eV to 0.42 eV. [ABSTRACT FROM AUTHOR]

Ultraviolet-ozone (UV-O3) treatment is a simple but effective technique for surface cleaning, surface sterilization, doping, and oxidation, and is applicable to a wide range of materials. In this study, we investigated how UV-O3 treatment affects the optical and electrical properties of molybdenum disulfide (MoS2), with and without the presence of a dielectric substrate. We performed detailed photoluminescence (PL) measurements on 1–7 layers of MoS2 with up to 8 min of UV-O3 exposure. Density functional theory (DFT) calculations were carried out to provide insight into oxygen-MoS2 interaction mechanisms. Our results showed that the influence of UV-O3 treatment on PL depends on whether the substrate is present, as well as the number of layers. Additionally, 4 min of UV-O3 treatment was found to be optimal to produce p-type MoS2, while maintaining above 80% of the PL intensity and the emission wavelength, compared to pristine flakes (intrinsically n-type). UV-O3 treatment for more than 6 min not only caused a reduction in the electron density but also deteriorated the hole-dominated transport. It is revealed that the substrate plays a critical role in the manipulation of the electrical and optical properties of MoS2, which should be considered in future device fabrication and applications. [ABSTRACT FROM AUTHOR]

Copper indium sulphide (CIS) films were deposited by spray pyrolysis onto glass substrates from aqueous solutions of copper (II) sulphate, indium chloride and thiourea using compressed air as the carrier gas. The copper/indium molar ratio (Cu/In) in the solution 1(1:1) and the sulphur/copper ratio (S/Cu) was fixed at 4. Structural properties of these films were characterized. The effects of Zn (0-5%) molecular weight compared with CuInS Source and different substrate temperatures on films properties were investigated using X-ray diffraction (XRD) and optical transmission spectra. Optical characteristics of the CuInS films have been analysed using spectrophotometer in the wavelength range 300-1100 nm. The absorption spectra of the films showed that this compound is a direct bandgap material and gap values varied between 1·55 and 1·57 eV, depending on the substrate temperatures. Zn-doped samples have a bandgap energy of 1·55-1·95 eV. It was observed that there is an increase in optical bandgap with increasing Zn % molecular weight. The optical constants of the deposited films were obtained from the analysis of the experimentally recorded transmission and absorption spectral data. The refractive index, n and dielectric constants, ε and ε, were also discussed and calculated as a function of investigated wavelength range and found it dependent on Zn incorporation. We found that the Zn-doped CuInS thin films exhibit P-type conductivity and we predict that Zn species can be considered as suitable candidates for use as doped acceptors to fabricate CuInS-based solar cells. The paper presents a study concerning the influence of deposition parameters (temperature of the substrate and concentration of Zn (1-5)% from 0·16 M ZnCl) on the quality of CuInS thin films achieved by spray pyrolysis on glass substrate from solutions containing 0·02 M CuCl·2HO, 0·16 M thiourea and 0·08 M InCl·5HO. [ABSTRACT FROM AUTHOR]

In this work, we carried out in-depth study of the structural, electronic, and optical properties of intrinsic, fluorine (F)- and chlorine (Cl)-doped SnO2, using a pseudo-potential plane-wave scheme in the framework of the density functional theory. We found that the substitution of oxygen by F or Cl elements slightly modified the crystalline parameters without altering the stability of SnO2 compounds. The doping of tin oxide by these two halogens is confirmed by the displacement of the Fermi level position to the conduction band. Consequently, the doped materials are strongly degenerated as illustrated by the Moss-Burstein shift: 2.310 and 2.332 eV for F:SnO2 and Cl:SnO2, respectively. On the other hand, the density of states and Mulliken population analysis show that the covalent character of Sn–O bond is maintained after doping, while Sn–X (X = F or Cl) bond reveals an ionic nature. In terms of optical properties after doping, intrinsic SnO2 exhibits low absorption, while the doped ones are transparent in the visible range, making them more efficient in photovoltaic applications. Moreover, in the ultraviolet (UV) scale, pure and doped tin oxide compounds show better absorption, which may be beneficial for use in devices of protection against UV light and UV absorbers or sensors. Finally, the plasma frequencies of 28.22, 29.16, and 27.67 eV for pure, F-, and Cl-doped SnO2, respectively, were obtained. [ABSTRACT FROM AUTHOR]

Two series of LiNbO3:Mg:B crystals have been grown and studied. Two doping methods—have been used. The crystals—have been co-doped with Mg and a non-metallic dopant, B. The physicochemical features of the growth—have been considered for LiNbO3:Mg:B crystals obtained from a boron-doped melt. The charge—has been prepared using different technologies: homogeneous (HG) and solid-phase (SP) doping. The same two methods have been used to grow single-doped LiNbO3:Mg crystals. A control near-stoichiometric (NSLN) crystal—has been grown via the HTTSSG (high-temperature top-seeded solution growth) method from a congruent melt (Li/Nb ≈ 0.946) with 5.5 wt% K2O. The characteristics of the LiNbO3:Mg:B crystals—have been compared with those of the LiNbO3:Mg and NSLN crystals. Physicochemical and structural reasons have been established for the differences in the distribution coefficients of magnesium (KD) during the growth of the HG- and SP-doped LiNbO3:B:Mg and LiNbO3:Mg crystals. The optical characteristics of the LiNbO3:B:Mg crystals—have been studied via optical spectroscopy, laser conoscopy and photoinduced light scattering (PILS). The influence of boron on the microstructure, compositional and optical uniformities and optical damage resistance of the LiNbO3:Mg:B crystals—has been estimated. Optimal technological approaches to growing optically uniform LiNbO3:B:Mg crystals have been determined. LiNbO3:Mg:B crystals have been shown to have a significant advantage over the commercially used LiNbO3:Mg crystals since large LiNbO3:Mg:B crystals can be grown without stripes. Such stripes usually appear perpendicular to the growth axis. In addition, the photorefractive effect is suppressed in LiNbO3:Mg:B crystals at lower magnesium concentrations ([Mg] ≈ 2.5 mol%) than in LiNbO3:Mg ([Mg] ≈ 5.5 mol%). [ABSTRACT FROM AUTHOR]

Pure ZnO and Co/Mn co-doped ZnO {Zn 0.98-x Co 0.02 Mn x O (0 ≤ x ≤ 0.06)} nanoparticles were synthesized by co-precipitation method. The structural, morphological and optical properties of prepared samples were explored in detail. Rietveld refinement of x-ray diffraction (XRD) data revealed the single phase, hexagonal wurtzite structure without any impurity phase. XRD and Fourier transform infra-red (FTIR) analysis confirmed the incorporation of Co/Mn ions at Zn site into host lattice structure. The morphology of samples was examined using scanning electron microscopy (SEM) and transmission electron microscopy (TEM) analysis. The particle size from TEM results was corroborated well with XRD data. The absorption spectra showed the initial decrease in optical energy band gap for low Mn concentration. The optical energy band gap further increased with a higher Mn concentration in co-doped ZnO samples. Photoluminescence (PL) spectra showed five emission peaks due to different defect states. The paper enhances the understanding of structural, optical properties of Co/Mn co-doped nanocrystals. This paves the path for its potential application in the optoelectronic devices e.g. solar cell. [ABSTRACT FROM AUTHOR]

Lead–halide perovskite nanocrystals are an attractive class of materials since they can be easily fabricated, their optical properties can be tuned all over the visible spectral range, and they possess high emission quantum yields and narrow photoluminescence linewidths. Doping perovskites with lanthanides is one of the ways to widen the spectral range of their emission, making them attractive for further applications. Herein, we summarize the recent progress in the synthesis of ytterbium-doped perovskite nanocrystals in terms of the varying synthesis parameters such as temperature, ligand molar ratio, ytterbium precursor type, and dopant content. We further consider the dependence of morphology (size and ytterbium content) and optical parameters (photoluminescence quantum yield in visible and near-infrared spectral ranges) on the synthesis parameters. The developed open-source code approximates those dependencies as multiple-parameter linear regression and allows us to estimate the value of the photoluminescence quantum yield from the parameters of the perovskite synthesis. Further use and promotion of an open-source database will expand the possibilities of the developed code to predict the synthesis protocols for doped perovskite nanocrystals. [ABSTRACT FROM AUTHOR]

Lithium niobate is a ferro- and piezoelectric material with excellent optical properties and a wide variety of applications. The defect structures of congruent and Mg-doped crystals are still under intense discussion. In this work, undoped lithium niobate and magnesium-doped lithium niobate grown from congruent melt with the addition of 0 to 9 mol% MgO were investigated by infrared absorption, establishing the dependence of the absorbance on the Mg-doping level in two bands related to OH − stretching vibrations. The absorption band at 3485 cm − 1 peaks at a MgO concentration in melt of 1 mol% and vanishes for MgO concentrations above the threshold level for optical damage suppression (4.8 mol%). A corresponding peak occurs in the minimum yield of the 7 Li(p, α) 4 He reaction during ion channeling measurements, indicating a maximum of disorder in the Li sublattice. A possible explanation for this correlation is the attribution of this absorption band to ilmenite stacking fault sequences instead of isolated Nb Li antisites in undoped and low-doped material. On the other hand, the OH − absorption band at 3535 cm − 1 stays weak up to the MgO concentration threshold, and then increases, hinting to a defect related to the increase of vacancies due to the lack of charge compensation. [ABSTRACT FROM AUTHOR]

Physical and chemical properties have been studied in lithium niobate (LiNbO3, LN) crystals grown by Czochralski from a boron doped melt. Optical uniformity and optical damage resistance of LiNbO3:B crystals have been compared with control crystals of nominally pure congruent (CLN) and near-stoichiometric (NSLN K2O) composition. LiNbO3:B crystals structure has been studied. Studied LiNbO3:B crystals have been grown from differently synthesized charges. The charges have been synthesized from a mixture Nb2O5:B-Li2CO3 using homogeneously doped Nb2O5:B precursor (sample 1, (B) = 0.0034 wt% in the charge) and by a direct solid phase synthesis from Nb2O5-Li2CO3-H3BO3 mixture (sample 2, (B) = 0.0079 wt% in the charge). Only traces of boron (10−5–10−4 wt%) have been detected in the samples. We have established that concentration of anti-site defects NbLi is lower in both LiNbO3:B than in CLN crystals. XRD analysis has confirmed that B3+ cations localize in faces of tetrahedral voids O4 of LN structure. The voids act as buffers at the anion sublattice distortion. Sample 1 has been shown to have a structure closer to NSLN K2O crystal than sample 2. We have also shown that the chemical purity of LN crystal increases compared to the melt purity because boron creates strong compounds with impurities in the melt system Li2O-Nb2O5-B2O3. Metals impurities thus stay in the melt and do not transfer to the crystal. [ABSTRACT FROM AUTHOR]

Germanium telluride (GeTe) is a phase-change material (PCM) from chalcogenide family, which undergoes reversible transition between amorphous and crystalline phase when subjected to optical or electrical pulse. The fast structural reversibility poses GeTe as an ideal material for data storage devices. GeTe is one of the best candidates for non-volatile memory technologies because of its high speed, low power consumption, scalability, data retention, and storage capacity. In this review, we discuss the developments in GeTe PCM, and their working and effect of interface and doping to upgrade their performance for various technological applications. [ABSTRACT FROM AUTHOR]

Iron impurities are believed to act as deep acceptors that can compensate for the n-type conductivity in as-grown Ga2O3, but several scientific issues, such as the site occupation of the Fe heteroatom and the complexes of Fe-doped β-Ga2O3 with native defects, are still lacking. In this paper, based on first-principle density functional theory calculations with the generalized gradient approximation approach, the controversy regarding the preferential Fe incorporation on the Ga site in the β-Ga2O3 crystal has been addressed, and our result demonstrates that Fe dopant is energetically favored on the octahedrally coordinated Ga site. The structural stabilities are confirmed by the formation energy calculations, the phonon dispersion relationships, and the strain-dependent analyses. The thermodynamic transition level Fe3+/Fe2+ is located at 0.52 eV below the conduction band minimum, which is consistent with Ingebrigtsen’s theoretical conclusion, but slightly smaller than some experimental values between 0.78 eV and 1.2 eV. In order to provide direct guidance for material synthesis and property design in Fe-doped β-Ga2O3, the defect formation energies, charge transitional levels, and optical properties of the defective complexes with different kinds of native defects are investigated. Our results show that VGa and Oi can be easily formed for the Fe-doped β-Ga2O3 crystals under O-rich conditions, where the +3 charge state FeGaGai and −2 charge state FeGaOi are energetically favorable when the Fermi level approaches the valence and conduction band edges, respectively. Optical absorption shows that the complexes of FeGaGai and FeGaVGa can significantly enhance the optical absorption in the visible-infrared region, while the energy-loss function in the β-Ga2O3 material is almost negligible after the extra introduction of various intrinsic defects.

In this study, nano films of pure NiO and films doped with zinc and copper concertation (1%, 3%, 5%) and their mixture for 5% under 100 nm thickness were generated on glass bases using the solgel process at a temperature of 298 K. The Cu, Zn-doped NiO and nano NiO optical characteristics were examined throughout a wavelength range of 300 to 800 nm, with high transmittance values of 94% in the Vis-NIR. Transmittance films after doped copper and zinc have dropped to 5% (91% and 92%), respectively. The index of refraction, coefficient of extinction, optical conductivity and the dielctric constants (real and imaginary) were also studied. The results show that the optical conductivity of NiO-Zn and NiO-Cu films increased at the room temperature with increasing the dopant concentrations. [ABSTRACT FROM AUTHOR]

The structural stability, electronic structure, and optical properties of BN-doped black phosphorene systems at different concentrations were investigated using a density generalized theory approach based on the first principles. BN-doped black phosphorene was found to be more stable than B and N atom doping. With the increase of doping concentration, the stability of the structure gradually decreases, and the structure of the system with 25% doping concentration is the most stable. The intrinsic and N-doped black phosphorenes are direct bandgap semiconductors, and B and BN doping make the black phosphorene change from direct bandgap to the indirect bandgap. The total density of states is mainly contributed by the p-state electrons of the B and P atoms, and the N atoms have a role in the local density of states with little contribution to the overall one. The black phosphorene undergoes charge transfer between the B and N atoms. The amount of charge transfer increases with the increase of doping concentration. The BN-doped black phosphorene system is blue-shifted at the absorption and reflection peaks compared to the intrinsic black phosphorene system. From the dielectric constant, it is found that the doped system is shifted towards higher energy at the highest peak, leading to an increase in the intensity of the electric field generated by light, which is beneficial to increase the efficiency of photovoltaic power generation. The photoconductivity decreases and shifts toward higher energy after doping, with the most pronounced performance at BN doping concentrations of 12.5% and 25%. [ABSTRACT FROM AUTHOR]

Here, sol–gel derived Fe–TiO2 anatase nanoparticles with varying concentrations of Ti(1–x)FexO2 (x = 0%, 1%, 5%, 10%) were prepared. The structural, morphological, and optical properties of prepared samples were studied. X‐ray diffraction (XRD) patterns show the formation of pure anatase phase. The mean crystallite size of Fe–TiO2 decreases with increase in the concentration of Fe. Fourier transform infrared spectroscopy (FTIR) spectra confirmed the presence of Ti–O vibrational band for all the samples. In Raman spectrum, peak broadening and red shifting linked with Eg ∼144 cm–1 divulge the Fe substitution at Ti sites into host lattice structure. Photoluminescence (PL) spectra verified nine peaks related to near band‐edge emission and various defect states. The UV–vis diffuse reflectance spectra represent redshift and reduction in the bandgap energy. Scanning electron microscopy (SEM) and transmission electron microscopy (TEM) investigations show that the size of the grains decreases with increase in Fe doping concentration. The study shows that Fe‐doped TiO2 anatase phase nanoparticles are suitable for photocatalytic activity and solar cell applications. [ABSTRACT FROM AUTHOR]

The purpose of this paper is to study the effect of PbO doping of multicomponent composite glass-like ceramics based on TeO2, WO3, Bi2O3, MoO3, and SiO2, which are one of the promising materials for gamma radiation shielding. According to X-ray diffraction data, it was found that the PbO dopant concentration increase from 0.10 to 0.20–0.25 mol results in the initialization of the phase transformation and structural ordering processes, which are expressed in the formation of SiO2 and PbWO4 phases, and the crystallinity degree growth. An analysis of the optical properties showed that a change in the ratio of the contributions of the amorphous and ordered fractions leads to the optical density increase and the band gap alteration, as well as a variation in the optical characteristics. During the study of the strength and mechanical properties of the synthesized ceramics, depending on the dopant concentration, it was found that when inclusions in the form of PbWO4 are formed in the structure, the strength characteristics increase by 70–80% compared to the initial data, which indicates the doping efficiency and a rise in the mechanical strength of ceramics to external influences. During evaluation of the shielding protective characteristics of the synthesized ceramics, it was revealed that the formation of PbWO4 in the structure results in a rise in the high-energy gamma ray absorption efficiency.

Based on the first-principles calculations, the electronic structure and optical properties of the Mo-doped monolayer rhenium disulfide (ReS2) model are calculated, and the system stability, bond length, charge difference density, band structure, photoabsorption coefficient, system stability, and reflectivity are analyzed. The calculation results show that doping changes the structural stability of the system, which gradually decreases with an increasing concentration of doping. The calculation of band structure and density of states indicated that the band gap value of the system decreases continuously to 0 with increasing doping concentration, while the average charge population of atoms at doping sites keeps increasing with the better electron-losing ability of atoms. Compared with the intrinsic monolayer ReS2, the peak of systemic reflectivity at different doping concentrations has corresponding degrees of redshift in a certain wavelength range, as demonstrated by the optical properties. [ABSTRACT FROM AUTHOR]

Abstract: The present paper reports on a systematic study of the influence of Zn alloying on the structural and optical characteristics of CuZnO thin films. Nanocrystalline CuZnO thin films were prepared on p-type Si (100) substrates by spin coating from a CuO solution mixed with Zn of 0–8.0at.%. All the prepared samples were annealed in oxygen gas atmosphere at 673K for 2h. A detailed characterization of the films doped with zinc was performed by X-ray diffraction (XRD), Fourier transform infrared (FT-IR) spectroscopy, ultraviolet–visible (UV–vis) spectroscopy, photoluminescence (PL) spectroscopy, atomic absorption spectroscopy (AAS), and energy dispersive X-ray spectroscopy (EDS). The structural analyses suggest that Zn successfully occupied the Cu sites and did not change the monoclinic structure of CuO. After 4.0at.% Zn was doped, the crystalline quality and (002) preferential orientation of the thin film improved. However, when the Zn doping concentration was above 4.0at.%, the crystalline quality and preferential orientation of the thin film weakened in turn. The XRD and FT-IR results showed single phase CuZnO for the lower (at.%≤6.0) Zn concentration, while a secondary phase of ZnO evolved for 8.0at.%. The optical band gap, determined from the absorbance spectra, showed a blue shift with increasing Zn content. The works showed that the structural and optical properties of CuO films doped with Zn can be improved and the 4.0at.% Zn-doped CuO thin films have the best crystallization quality and the strongest emission ability. [Copyright &y& Elsevier]

The types of blue ceramics are monotonous, mainly alumina and zirconia ceramics, and their colors are not pure, with some green tones (−a* value is not close to 0). In this paper, aluminate blue ceramics (LaMgAl11−xCoxO19) doped with Co were prepared by the high temperature solid-phase reaction method, which enriched the blue ceramics system. The effect of Co content on the color of ceramics was studied, and the optimal doping amount of Co was found. X = 1.0 is the bluest color of the material (−b* = 35.36), and there is almost no noise effect (−a* = −2.71). By studying the effect of temperature on the system, it is found that the color effect is best when the temperature reaches 1450 °C. When the temperature exceeds 1450 °C, it can only promote the synthesis of LaMgAl11O19 phase, and has no effect on the color of ceramics samples. Based on the material’s pure and bright colors, and good color stability at room temperature, it has great potential in the decoration industry, such as the preparation of jewelry or building decoration materials.

Core/shell pigments allow for the combination of the active anti-corrosion effect of the shell and the barrier effect of the core. This makes it possible to obtain anti-corrosion pigments, with a high—protective effect and low toxicity. Thus, the need for a comprehensive study of the properties of these pigments grows more urgent, before their application to paints and varnishes. The hiding power of core/shell pigments comes close to the one of pure polyaniline (PANi), when the PANi content in the pigment reaches 50 wt.%, with sulfuric and phosphoric acids used as dopants. This paper, also, shows that the blackness value of core/shell pigments with 10 wt.% PANi is around 35 and constant; for pure PANi, their blackness value is 40. When PANi content is 5 wt.%, kaolin-based pigment shows the lowest blackness, which happens due to a generally higher whiteness of kaolin. However, when the PANi content surpasses 10 wt.%, there seems to be no influence on the blackness of the core/shell pigments. The core/shell pigment with a 20 wt.% PANi is, optically, identical to a black-iron-oxide pigment. An increase in the PANi content of the core/shell pigment leads to an increase in the oil absorption of the samples. It was found that the dispersion process would be the most energy efficient for core/shell pigments, containing kaolin and talc as a core.

In the present study, we performed density functional theory calculations (DFT) to investigate structural changes and their impact on the electronic properties in halogen (F, Cl, Br, and I) doped tin oxide (SnO2). We performed calculations for atoms intercalated either at interstitial or substitutional positions and then calculated the electronic structure and the optical properties of the doped SnO2. In all cases, a reduction in the bandgap value was evident, while gap states were also formed. Furthermore, when we insert these dopants in interstitial and substitutional positions, they all constitute a single acceptor and donor, respectively. This can also be seen in the density of states through the formation of gap states just above the valence band or below the conduction band, respectively. These gap states may contribute to significant changes in the optical and electronic properties of SnO2, thus affecting the metal oxide's suitability for photovoltaics and photocatalytic devices. In particular, we found that iodine (I) doping of SnO2 induces a high dielectric constant while also reducing the oxide's bandgap, making it more efficient for light-harvesting applications. [ABSTRACT FROM AUTHOR]

The influence of disorder at the dielectric constant, as well as at the position of absorption edge in CdP2 has been investigated. The dielectric constant and position of optical absorption edge for the samples with a high concentration of cadmium and phosphorus vacancies as well as samples doped by zinc have been obtained. It was shown that the tailored optical properties can be achieved by variation of the structural disorder in studied samples of CdP2. [ABSTRACT FROM AUTHOR]

A series of (Pr, Ce)‐ZrSiO4 ceramic pigments were synthesized and characterized using XRD, SEM, EDS, XPS, XRF, colorimeter, and a UV‐VIS‐NIR spectrometer. The prepared pigments were mainly composed of the zircon phase and were well crystallized. Only a specific amount of Pr was incorporated into the ZrSiO4 lattice. Compared with Pr, Ce was almost completely incorporated into the ZrSiO4 lattice and was homogeneously distributed within the pigment particles. The dopant Ce reduced the amount of Pr dissolved in the ZrSiO4 lattice and thus caused the b* values of the samples to decrease slightly. Meanwhile, the presence of Ce induced an apparent increase in red tone in the samples. The enhanced red tone resulted primarily from an increase in the absorption of light with wavelengths between 500 and 565 nm. High‐temperature stability analysis demonstrated that it is feasible to improve the tone of Pr‐ZrSiO4 pigment by doping with Ce. [ABSTRACT FROM AUTHOR]

This experiment addressed the effect of Nickel-doped on the dielectric, ac conductivity, and optical properties of pure and doped Zn _(1−x) Ni _x O (x = 0, 3 and 6%) nanostructures. The un-doped and Ni-doped ZnO nanostructures were synthesized using co-precipitation. In this paper, the frequency-dependent dielectric and the electrical conductivity of un-doped and Ni-doped Zn _(1−x) Ni _x O nanostructures were examined at various temperatures ranging from 320 K to 460 K using an LCR meter. For the morphological and optical investigation, the prepared samples were analyzed using field emission-scanning electron microscopy (FE-SEM), and UV visible Spectroscopy was used at room temperature. The dielectric constant ( $\varepsilon ^{\prime} $ ), dielectric loss ( $\varepsilon ^{\prime\prime} $ ), tangent loss (tan δ ), the real as well as the imaginary part of the impedance against the frequency ranging from 100 Hz to 2 × 10 ^6 Hz that declines with increases in frequency at different temperatures ranging from 320–460 K. However, the electrical conductivity ( ${\sigma }_{ac}$ ) increased with the increase in frequency was examined. The ac conductivity ( ${\sigma }_{ac}$ ) follows Jonscher,s power law that the electrical conductivity is enhanced with increasing doping concentration. The optical transmission area also improved due to an increase in Ni-doping concentration in ZnO. The optical bandgap of pure and Ni-doped ZnO nanostructures is in the range lies 3.30–3.12 eV found that to decrease with the increase in Ni doping concentrations.

Wet chemical method is a simple and cost-effective way to synthesize nanoparticles of high yield and mass production compared to other conventional methods. Besides, it does not require the maintenance of rigorous experimental conditions like high temperature, low pressure or flow of carrier gases. We have followed a simple wet chemical method to synthesize pure and Cu doped ZnO nanoparticles. Absorption spectroscopic study yields the absorption behavior of a material over a wide range of the electromagnetic spectrum. Absorption study of the synthesized undoped ZnO and Cu/ZnO reveals that doping with Cu decreases the absorption coefficient. It clearly indicates that the scattering of photons by phonons reduces due to Cu doping. The Urbach energy is an important parameter to understand the degree of disorder of phonon states in a material. It also enables us to study the dependence of the absorption coefficient on the wavelength of incident photons of energies lower than the band gap energy. For pure ZnO, the Urbach energy was calculated to be 0.511 eV and decreased to 0.483 eV upon doping with Cu in ZnO. The extinction coefficient was also calculated to understand the optical absorption process in the material. [ABSTRACT FROM AUTHOR]

We exploited novel two-dimensional (2D) carbon selenide (CSe) with a structure analogous to phosphorene, and probed its electronics and optoelectronics. Calculating phonon spectra using the density functional perturbation theory (DFPT) method indicated that 2D CSe possesses dynamic stability, which made it possible to tune and equip CSe with outstanding properties by way of X-doping (X = O, S, Te), i.e., X substituting Se atoms. Then systematic investigation on the structural, electronic, and optical properties of pristine and X-doped monolayer CSe was carried out using the density functional theory (DFT) method. It was found that the bonding feature of C-X is intimately associated with the electronegativity and radius of the doping atoms, which leads to diverse electronic and optical properties for doping different group VI elements. All the systems possess direct gaps, except for O-doping. Substituting O for Se atoms in monolayer CSe brings about a transition from a direct G-G band gap to an indirect G-Y band gap. Moreover, the value of the band gap decreases with increased doping concentration and radius of doping atoms. A red shift in absorption spectra occurs toward the visible range of radiation after doping, and the red-shift phenomenon becomes more obvious with increased radius and concentration of doping atoms. The results can be useful for filtering doping atoms according to their radius or electronegativity in order to tailor optical spectra efficiently. [ABSTRACT FROM AUTHOR]

Lanthanum hexaboride (LaB6) has become a material of intense interest in recent years due to its low work function, thermal stability and intriguing optical properties. LaB6 is also a semiconductor plasmonic material with the ability to support strong plasmon modes. Some of these modes uniquely stretch into the infrared, allowing the material to absorb around 1000 nm, which is of great interest to the window industry. It is well known that the plasmon of LaB6 can be tuned by controlling particle size and shape. In this work, we explore the options available to further tune the optical properties by describing how metal vacancies and Eu doping concentrations are additional knobs for tuning the absorbance from the near-IR to far-IR in La1−xEuxB6 (x = 0, 0.2, 0.5, 0.8, and 1.0). We also report that there is a direct correlation between Eu concentration and metal vacancies within the Eu1−xLaxB6. [ABSTRACT FROM AUTHOR]

Using B3LYP/6-31G* density functional level of theory, the structural and optical properties of the C and M @CX cages have been investigated. Results indicate that the charge on C atoms and band gap of C cage are changed dramatically with the substitution of one B or N atom at one of the C sites and the Li and Na atom encapsulations in the C cage. The Mulliken analyses show that the charge is transferred completely between the alkali atoms and the CX cage. The substitutional and encapsulation doping (SED) reduce the optical gaps of the C cage. Also, the oscillator strengths of the absorption peaks are dependent on dopant types. [ABSTRACT FROM AUTHOR]

Copper Oxide is an extensively studied group II-VI semiconductor with optical properties. It exhibits a wide variety of morphologies in the nano regime that can be grown by tuning the growth habit of the CuO crystal. CuO nano materials with an average particle size of 15-27 nm are synthesized by chemical route. XRD, SEM, FTIR UV-Vis and EDS characterize the samples. The percentage of doping material is confirmed from the EDS spectra. The average crystal size of the prepared CuO: La nanopowder is determined by XRD. The UV absorption spectra revealed the absorption edge at wavelength 389 nm indicating the smaller size of CuO:La nano particle. The optical direct band gap energy of doped CuO nanoparticle is found to be in the range 3.149 eV. The increasing red shift with decreasing particle size suggests that the defects responsible for the intra gap states are primarily surface defect. The La doped CuO is highly effective and can significantly enhance the photo catalytic degradation. [ABSTRACT FROM AUTHOR]