Band Absorption Coefficient Research Articles

Simulation model to enhance Bragg reflector assisted GeSn SACM-SPAD performance for 1550 nm LIDAR applications in autonomous vehicles

A safe 3-D lidar sensor for autonomous vehicle creates a high demand on 1550 nm SPADs detectors. Due to the limitation of the energy band gab and absorption coefficient of Si and Ge, their photodetectors have low efficiency at the 1550 nm wavelength. Doping Ge with Sn reduces its bandgap and enables higher efficiency in this range while adding Bragg reflector represents a smart way to increase absorption area effective thickness. Here a simulation model for Ge(1-x)Snx SACM SPAD is proposed to work as a 1550 nm laser detector. Two Bragg reflectors are built using Si\\SiGe and Si\\SiGeSn layers. Results show a significant enhancement on detector optical properties. PDP reaches 38 % at room temperature and the increase in Pdp due to Bragg reflector reaches 66 %. Although DCR also increases, it can be handled with proper dead time configuration.

Enhancement of electrical conductivity and band gap of epoxy/MWCNT/GNP/glass fibers hybrid materials

Polymer composites containing carbon nanoparticles have attracted considerable attention because of their special functional characteristics. Characterization of optical and dielectric characteristics was done. To comprehend the impact of nanofillers, dielectric characteristics, UV–Vis spectroscopy, XRD, and Fourier transform spectroscopy were employed. The role of carbon fillers on metrics, such as band gap energy, absorption coefficient, and dielectric characteristics of nanocomposites was examined to differentiate between the effects of nanofillers. The AC conductivity is explained following the classical percolation theory. The percolation threshold is discovered to be 1 wt.% of a hybrid system of nanofillers consisting of graphene nanoplatelets (GNPs) and multi-walled carbon nanotubes (MWCNTs). The presence of carbon nanofillers significantly enhances the electrical conductivity of the nanocomposites. The optical band gap energy of nanocomposites was obtained from the Tauc method. The study establishes the relationship between band gap energy and AC conductivity using Tauc’s relation and Jonscher’s power law. The results show that the band gap energy of composites decreases with the addition of hybrid nanofillers, with values observed at 2.65 eV and 2.95 eV, while without fillers of 3.1 eV and 3.05 eV attributed to increased localized states within the bandgap. Composites with nanofillers show an AC conductivity of 1.86 S/m at 1 wt% of nanofillers, compared to 1.52 × 10−6 S/m and 1.09 × 10−6 S/m for composites without nanofillers. The UV–Vis spectra reveal a significant blue shift in the absorption peak when the weight percentage of carbon nanoparticles is increased. The findings of this study point toward the possibilities of the development of novel nanocomposites with enhanced performance for electronics and energy storage.

The Study of Lead-Free CH3NH3GeX3 (X=F, Cl, Br, I and At) for Optoelectronic Applications Using First-Principle

Organometallic perovskites, with their exceptional electric, magnetic, piezoelectric, and optical properties, are prominent in materials science research. The environmental and health concerns associated with lead-based perovskites have spurred the search for lead-free alternatives, such as methylammonium germanium halides. This study investigates the optical and electronic properties of organometallic perovskite materials, focusing on methylammonium germanium halides (CH3NH3GeX3, where X = F, Cl, Br, I, At). Using computational methods, the analysed properties including band gap energies, dielectric constants, extinction coefficients, optical conductivity, absorption coefficients, reflectivity, refractive indices, and lattice constants. The results show a decreasing trend in band gap energies from 3.987 eV (CH3NH3GeF3) to 0.821 eV (CH3NH3GeAt3), indicating weaker bonding interactions with larger halide ions. Lattice constants increase from 4.981 Å (CH3NH3GeF3) to 6.068 Å (CH3NH3GeAt3), reflecting the larger ionic radii of the heavier halides. CH3NH3GeI3 displayed the highest dielectric constant, demonstrating a strong response to external electric fields. Extinction coefficients were significant within the 0 to 10 eV frequency range, with CH3NH3GeI3 showing the highest values. Optical conductivity peaked in CH3NH3GeI3, suggesting its potential for photovoltaic and light-emitting applications. The absorption coefficients indicated strong visible range absorption for CH3NH3GeI3. Reflectivity analysis revealed that CH3NH3GeF3 and CH3NH3GeCl3 had higher static reflectivity, suitable for applications requiring minimal reflection, whereas CH3NH3GeI3 exhibited minimal reflection, beneficial for high-efficiency photovoltaic cells. The refractive index analysis showed that CH3NH3GeI3 had the highest static refractive index, indicating significant optical density and light-slowing capabilities. These findings highlight the relationship between halide substitution and the optical properties of organometallic perovskite materials, providing insights for tailored technological applications.

Structural and Optical Characterization of Porous NiV2O6 Films Synthesized by Nebulizer Spray Pyrolysis for Photodetector Applications.

NiV2O6 thin films were grown on glass slides with varying thicknesses using nebulizer spray pyrolysis. The impact of thickness on the thin films' optical, structural, morphological, and electrical characteristics was systematically investigated. X-ray diffraction and micro-Raman analysis confirmed the formation of the triclinic NiV2O6 system. Surface morphology and roughness variations in the as-deposited NiV2O6 films were studied using scanning electron microscopy (SEM) and a profilometer. Optical properties, including optical band gap (Eg), extinction coefficient (k), absorption coefficient (α), and refractive index (n), were determined through optical reflectance and transmittance measurements. The optical energy gap of the as-deposited NiV2O6 films decreased from 2.02 eV to 1.58 eV with increased layer thickness. Furthermore, the photo-detectivity of the films demonstrated an enhancement corresponding to the prolonged spray time. The sensitivity values obtained for visible irradiation were 328, 511, and 433 for samples S1, S2, and S3, respectively. The obtained results can be imputed to the specific porous microstructure.

4-Carboxyphenyl as efficient donor group in nano Zn-Porphyrin for dye sensitized solar cells

Dye-sensitized solar cells, represent the alternate technology in solar research due to their cost effective, easy fabrication processes, higher efficiencies, and design flexibility. In this research, dual donor group modified zinc porphyrin dyes, have been synthesized for DSSCs. The complexes of zinc porphyrin functioned as acceptor or attaching groups within each mesophenyl ring and carboxylic acid. These complexes exhibited diverse alkyl substituents and sizable electron-donating substituents, contributing to their varied chemical structures and potential applications. The dual Donor-π bridge -Acceptor group sensitizers, Zn[5,15-diphenylcarbazole-10,20-(4-carboxyphenyl) Porphyrin] (KSR-1) and Zn [5,15-thiadiazole-10,20-(4-carboxyphenyl) Porphyrin] (KSR-2) have been synthesized and adopted for DSSCs implementation. The molar absorption coefficients (ε) of KSR-2 and KSR-1 Soret bands were 0.56 x 105 mol/L/cm and 0.47 x 105 mol/L/cm, respectively. The Q bands of the KSR-1 and KSR-2 dyes were 1.10 x 105 mol/L/cm and 1.0 x 105 mol/L/cm, respectively and the molar absorption coefficient of the KSR-1 dye was greater when compared to the KSR-2 dye. The molar absorption coefficient of 0.71 x 105 mol/L/cm was visible in the KSR -1 Q-band. DFT calculations and the electrochemical characteristics of the KSR-1 and KSR-2 dyes have been studied and discussed. The exploration involved in investigating the photophysical properties and photovoltaic performance which were affected by varying the length and number of the donor entities. The wall-plug efficiency of the KSR-1 based solar panel was Voc = 0.68 V, Jsc = 8.94 mA/m2, FF = 56 and Efficiency (μ) = 3.44%. The wall-plug efficiency of the KSR-2 based solar panel was Voc = 0.63 V, Jsc = 5.42 mA/m2, FF = 53 and Efficiency (μ) = 1.83%.

Structural and Optical Properties of Interfacial InSe Thin Film.

This study presents a comprehensive investigation of the optical and structural characteristics of the indium selenide (InSe) film prepared on a glass substrate. The structural characteristics of the InSe film were analyzed using characterization techniques including X-ray diffraction, scanning electron microscopy, and energy-dispersive X-ray spectroscopy while the UV-vis spectrophotometry method was used in the spectral range between 500 and 1000 nm to examine the optical characteristics. Thus, the UV-vis spectroscopic data were used to extract several optical parameters including extinction coefficient (k), optical band gap (Eg), refractive index (n), absorption coefficient (α), and optical conductivity (σopt). The optical transition of InSe was found as a direct transition. However, the optical analysis of this study has revealed that the InSe film has the potential to be used in various optoelectronic and photovoltaic applications.

Cyclohexene-Embedded Dicyanomethylene Merocyanines - Consecutive Three-Component Coupling-Addition Synthesis and Chromophore Characteristics.

A concise and efficient consecutive three-component alkynylation-addition synthesis of cyclohexene-embedded dicyanomethylene merocyanines furnishes a small library of dyes in moderate to excellent yield. The dyes possess strong absorption coefficients of the longest wavelength absorption bands. According to the crystal structure, the small bond length alternations account for a highly delocalized electronic ground state. The electronic structure of the absorption bands is qualitatively rationalized by TDDFT calculations, which explain that intense HOMO-LUMO transitions along the merocyanine axis lead to cyanine similar Stokes shifts.

Structural, electronic, optical and vibrational properties of CdSiP2 from first-principles

We report the results of a first-principles research of the structural, electronic, linear and nonlinear responses, and vibrational properties of CdSiP2 based on the density functional theory using pseudopotential plane-wave approach. We calculate the energy band structure, dielectric function, absorption coefficient, reflectivity, refractive index, SHG susceptibility, and phonon dispersion curves. In order to obtain accurate band gap value of CdSiP2, the GW approximation method is used to calculate the quasiparticle band structure and the corrected band gap value is in excellent agreement with experimental measurements. Furthermore, the corrected band gap can be used as scissor shift for linear and nonlinear optical properties calculations. The linear-response theory is used to derive the phonon dispersion curves and density of states. All zone-center phonon modes are calculated and LO-TO splitting of the infrared modes are identified. The results show a good agreement with available experimental data and other calculations.

Optical Properties of Reactive RF Magnetron Sputtered Polycrystalline Cu3N Thin Films Determined by UV/Visible/NIR Spectroscopic Ellipsometry: An Eco-Friendly Solar Light Absorber

Copper nitride (Cu3N), a metastable poly-crystalline semiconductor material with reasonably high stability at room temperature, is receiving much attention as a very promising next-generation, earth-abundant, thin film solar light absorber. Its non-toxicity, on the other hand, makes it a very attractive eco-friendly (greener from an environmental standpoint) semiconducting material. In the present investigation, Cu3N thin films were successfully grown by employing reactive radio-frequency magnetron sputtering at room temperature with an RF-power of 50 W, total working gas pressure of 0.5Pa, and partial nitrogen pressures of 0.8 and 1.0, respectively, onto glass substrates. We investigated how argon affected the optical properties of the thin films of Cu3N, with the aim of achieving a low-cost solar light absorber material with the essential characteristics that are needed to replace the more common silicon that is currently in present solar cells. Variable angle spectroscopic ellipsometry measurements were taken at three different angles, 50∘, 60∘, and 70∘, to determine the two ellipsometric parameters psi, ψ, and delta, Δ. The bulk planar Cu3N layer was characterized by a one-dimensional graded index model together with the combination of a Tauc–Lorentz oscillator, while a Bruggeman effective medium approximation model with a 50% air void was adopted in order to account for the existing surface roughness layer. In addition, the optical properties, such as the energy band gap, refractive index, extinction coefficient, and absorption coefficient, were all accurately found to highlight the true potential of this particular material as a solar light absorber within a photovoltaic device. The direct and indirect band gap energies were precisely computed, and it was found that they fell within the useful energy ranges of 2.14–2.25 eV and 1.45–1.71 eV, respectively. The atomic structure, morphology, and chemical composition of the Cu3N thin films were analyzed using X-ray diffraction, atomic force microscopy, and energy-dispersive X-ray spectroscopy, respectively. The Cu3N thin layer thickness, profile texture, and surface topography of the Cu3N material were characterized using scanning electron microscopy.

Study The effect of Annealing and Argon Laser Irradiation on the some optical properties of CuO Thin film

In this research the effect of annealing and Argon Laser Irradiation on some optical properties of CuO thin films have been done. Thin films were prepared by chemical spray pyrolysis technique . The thickness of films was 1000 A°. Optical properties such as Reflectance, Energy band gap and Absorption coefficient as a function of photon energy have been studied within the wavelength range of (300-900) nm, using UV-visible Spectrophotometer, before and after annealing and irradiation. It is found that the optical properties are changed.

Study the Doping Effect of Lead(Pb) on the Optical Properties of Cadmium Sulfide (CdS) Thin Films.

The optical properties of pure and doped Cadmium Sulfide thin films have been stadied in the present work. Cadimum Sulfide can be doped by the Lead of (5%,10%,15%,20%) which prepared by chemical spray pyrolysis technique were deposited on (350ºC) glass substrates. The optical properties– Trasmittance (T), Absorbtance (A), Energy band gap (Eg), Absorption coefficient(α) and Extinction Coefficient (ko) - within wave length range (330-1100)nm. The cadmium sulfide (pure) thin flims were found to exhibit hight trnsmittance abute (82-86)%, the transmittance decreases with the increasing the doped ratio by the lead(Pb).The direct band gap energy of films decreases from (2.40eV) for the pure thin films to (2.35,2.31,2.25,2.19 eV) for the doped by lead at (5%,10%,15%,20%).

Study The effect of Annealing and Argon Laser Irradiation on the optical properties of SnO2 Thin film

In this research we study the effect of Argon Laser Irradiation and annealing on the some optical properties of SnO2 Thin film . These films were prepared by chemical spray pyrolysis method. The film thickness was 1500 A°. optical properties such as (Reflection, Energy band gab, Absorption coefficient, Refractive index, and extinction coefficient) as a function of photon energy have been studied within the wavelength range (300-900) nm, using (u v-visible) Spectrophotometer, before and after irradiation and annealing. it is found that the optical properties were change .

Effects of pressure on structural, electronic, optical, and mechanical properties of nitrogen-rich energetic material: 6-azido-8-nitrotetrazolo[1,5-b]pyridazine-7-amine (3at).

6-Azido-8-nitrotetrazolo[1,5-b]pyridazine-7-amine (3at) is a promising green energetic material, which meets the development requirements of environment-friendly explosives. By discussing the relationship between lattice parameters and pressure, it is found that the compression ratio indicates anisotropy of compressibility. And bond lengths get shorter under pressure, resulting in stronger intermolecular bonds. The N3 group rotates under pressure. And then, the optical properties basically change regularly with the change of pressure. As the pressure increases, the absorption range widens. In the low energy interval, it shows transparency, and then with the increase of energy and pressure, it shows better optical activity. With the increase of pressure and energy, the absorption coefficient increases, representing that the optical activity becomes high. Finally, according to the analysis of mechanical properties, 3at exhibited brittle behavior at 0 GPa and 100 GPa, while at 10 to 90 GPa, the values of ν and B/G are malleable. Based on density functional theory, the crystal parameters, electronic properties, optical properties, and elastic and mechanical properties of 3at under different pressures were studied theoretically. The GGA-PW91+OBS method was used to calculate the physical parameters under pressure, such as lattice parameters, energy band structures, dielectric function, refractive index, absorption coefficient, and elastic constants. Physical properties under (3at) pressure are predicted.

Impact of ZnO Nanoparticle on the Structural and Optical Properties of Poly(vinyl alcohol) Film

Using the cast technique thin films of poly (vinyl alcohol) (PVA) containing varying amounts of Zinc Oxide ZnO nanoparticles (0.001, 0.002, 0.003, 0.004 and 0.005) g were formed. Physical properties excluded structural; (X-Ray Diffraction) (XRD), Fourier Transform Infrared (FT-IR) spectroscopy and UV-Visible spectroscopy. XRD results showed the amorphous structure of PVA film and Hexagonal crystalline structure of ZnONPs, PVA/ZnO nanocomposite appears as pattern of PVA films so the peaks of ZnO don't appear in it. FTIR spectra reveled ZnONPs doesn't have any influence on polymer structure. The effects of the ZnONPs on optical characteristics of PVA like the absorption spectrum, transmission spectrum, energy band gap, absorption coefficient, extinction coefficient, refractive index, real and imaginary parts of dielectric constant has been studied using UV-Vis spectroscopy. This study demonstrates that increasing the number of ZnONPs has an effect on all of these parameters.

Structural insights, spectral, flourescence, Z-scan, C-H…O/N-H…O hydrogen bonding and AIM, RDG, ELF, LOL, FUKUI analysis, NLO activity of N-2(Methoxy phenyl) acetamide

Quantum chemical calculations of geometries and vibrational wavenumbers of N-2(methoxy phenyl)acetamide(N2MPA) in the ground state were carried out by using density functional theory (DFT/B3LYP) method with 6-31G (d,p) basis set. The scaled harmonic vibrational frequencies have been compared with experimental FT-IR spectra. Theoretical vibrational spectra of the title compound were interpreted by means of potential energy distributions (PEDs) using MOLVIB program. The experimental 1H and 13C NMR chemical shifts were investigated and then compared with computed NMR data using the gauge – invariant atomic orbital (GIAO) method. The optical nature of the grown crystal was evaluated by using the UV-Vis optical transmittance spectrum. The lower wavelength absorption range and various optical constant for instance, energy band gap, absorption and extinction coefficient, refractive index, susceptibility and Urbach energy values were evaluated. The colourless crystal of N2MPA was grown by slow-evaporation technique. The nonlinear optical (NLO) properties of N2MPA have been investigated using Z-scan technique. The emission behavior of N2MPA was analyzed by fluorescence spectral analysis. Thermal stability of N2MPA was studied by TG-DTA analysis. The HOMO and LUMO energy levels are constructed and the corresponding frontier energy gaps are determined to realize the charge transfer within the molecule. The molecular electrostatic potential(MESP), natural bond orbital(NBO) analysis and topological analysis such as electron localization function(ELF), reduced density gradient(RDG), localized orbital locator(LOL), atoms in molecule(AIM) and FUKUI function analysis have been used to evaluate the intermolecular interaction, especially the hydrogen bonds. Fingerprint plots of Hirshfeld surfaces were used to locate and analyze the percentage of hydrogen bonding interactions.

Structural and optical properties of salicyl-N-methyl-4-stilbazolium tosylate: Thermal, DFT, MEP and Hirshfeld surface analysis

The structural characteristics and optimized geometry of salicyl-N-methyl-4-stilbazolium tosylate (SMST), a derivative of the prominent electro-nonlinear optic crystal 4-(N,N-dimethylamino)-N-methyl-4-toluene sulfonate (DAST) is investigated. Its morphology, spectral, vibrational, thermal, and electronic features have been examined in studies like FT-IR, UV-Transmittance spectroscopy, single crystal XRD and TG-DTA analysis. Thermal parameters like activation energy, entropy, enthalpy, and Gibbs free energy suggest that the reaction is slower and non-spontaneous. The optical constants like energy band gap, absorption coefficient, extinction coefficient, refractive index, and skin depth of SMST have been calculated. The energy band gap value is found to be 2.69 eV, which makes SMST a potential and promising material for non-linear optical applications. The dielectric behavior of SMST is in agreement with the property needed for NLO materials. Theoretical calculations like density functional theory and frontier molecular orbitals- HOMO and LUMO are investigated to analyze the structural properties, atomic arrangement, oriented geometry, and dipole moment. Molecular electrostatic potential (MEP), Hirshfeld surface, and 2D fingerprint plot analysis are examined to provide information about the molecular interaction, crystal packing, electron density, and intermolecular properties of atomic contacts. Second Harmonic Generation of SMST shows greater efficiency than urea, which confirms that SMST crystal can leads to many applications in the optical field.

Ab-Initio Study of Calcium Fluoride Doped with Heavy Isotopes

Precision laser spectroscopy of the 229-thorium nuclear isomer transition in a solid-state environment would represent a significant milestone in the field of metrology, opening the door to the realization of a nuclear clock. Working toward this goal, experimental methods require knowledge of various properties of a large band-gap material, such as calcium fluoride doped with specific isotopes of the heavy elements thorium, actinium, cerium, neptunium, and uranium. By accurately determining the atomic structure of potential charge compensation schemes by using a generalized gradient approximation within the ab-initio framework of density functional theory, calculations of electric field gradients on the dopants become accessible, which cause a quadrupole splitting of the nuclear-level structure that can be probed experimentally. Band gaps and absorption coefficients in the range of the 229-thorium nuclear transition are estimated by using the G0W0 method and by solving the Bethe–Salpeter equation.

Ruthenium‐based complex dyes for dye‐sensitized solar cells

AbstractDye‐sensitized solar cell (DSC) has been a promising new‐generation photovoltaic technique. Sensitizer is one of the most important parameters that determine the photovoltaic performance of a DSC. This review article shows the step‐by‐step procedure of how to design high photovoltaic performance ruthenium‐based complex dyes for DSC. The strategy includes the extension of the conjugated length of the anchoring and ancillary ligands as well as using multidentated ligand and strong sigma donor to red‐shift to λmax of the metal‐to‐ligand charge transfer band and increase molar absorption coefficient, fine‐tune the functionality of the ligand to enhance dye regeneration, and using non‐mono‐dentated ligand to improve the dye stability. The review focuses on basic chemistry rather than the photovoltaic performance comparison between the ruthenium dyes introduced in this article.

Influence of Al dopant on structural and optical parameters of AgInSe2 thin film

Chalcopyrite thin films ternary Silver Indium Diselenide AgInSe2 (AIS) pure and Aluminum Al doped with ratio 0.03 was prepared using thermal evaporation with a vacuum of 7*10-6 torr on glass with (400) nm thickness for study the structural and optical properties. X-ray diffraction was used to show the inflance of Al ratio dopant on structural properties. X-ray diffraction show that thin films AIS pure, Al doped at RT and annealing at 573 K are polycrystalline with tetragonal structure with preferential orientation (112). raise the crystallinity degree. AFM used to study the effect of Al on surfaces roughness and Grain Size Optical properties such as the optical band gap, absorption coefficient, Extinction coefficient, refractive index, real and imaginary part of dielectric constant were calculated to inspect the influence of the Aluminum on the optical Parameters of AIS thin film. UV/Visible measure show the lowering in energy gap to 1.35 eV for AgInSe2: Al at 573 K this energy gap making these samples suitable for photovoltaic application.

Optoelectronic Properties of Mixed Iodide-Bromide Perovskites from First-Principles Computational Modeling and Experiment.

Halogen mixing in lead-halide perovskites is an effective route for tuning the band gap in light emission and multijunction solar cell applications. Here we report the effect of halogen mixing on the optoelectronic properties of lead-halide perovskites from theory and experiment. We applied the virtual crystal approximation within density functional theory, the GW approximation, and the Bethe–Salpeter equation to calculate structural, vibrational, and optoelectronic properties for a series of mixed halide perovskites. We separately perform spectroscopic measurements of these properties and analyze the impact of halogen mixing on quasiparticle band gaps, effective masses, absorption coefficients, charge-carrier mobilities, and exciton binding energies. Our joint theoretical–experimental study demonstrates that iodide–bromide mixed-halide perovskites can be modeled as homovalent alloys, and local structural distortions do not play a significant role for the properties of these mixed species. Our study outlines a general theoretical–experimental framework for future investigations of novel chemically mixed systems.