Direct Energy Gap Research Articles

An analysis comparing the performance of lead and tin halides organic Perovskite Solar Cells and numerical simulation with SCAPS

The scientific community focused on finding environmentally safe alternative metal halides to address the instability and toxicity associated with lead perovskite materials. These alternatives are supposed to replace lead halides without altering the distinctive properties of lead perovskite materials. Additionally, they should contribute to producing longer-lasting and stable perovskite in solar cells. This research presents a practical investigation of using tin- and lead-based composites in perovskite iodide solar cells with Titanium dioxide (TiO2) and Copper oxide (CuO) as electron transport materials (ETM) and hole transport materials (HTM), respectively. The performance parameters of the perovskite solar cells (PSCs) are compared with those of lead-based and lead-free PSCs with the same charge transport layers of ETM and HTM, as well as compare the practical results with the software results of Solar Cell Capacitance Simulation (SCAPS) package. In this study, the performance of PSCs with an absorption layer ((CH3NH3PbI3)t/(CH3NH3SnI3)1-t) was examined. The thickness of the perovskite layer is represented by (t), which can take the values(t = 1, 0.5, or 0) μm. The results of the laboratory study were compared to the performance of PSCs based on numerical analysis of SCAPS modeling. PSCs were prepared with a configuration structure (FTO/compact TiO2/(CH3NH3PbI3)t/(CH3NH3SnI3)1-t/CuO/Cu-electrode). A tetragonal phase was obtained for perovskite materials CH3NH3PbI3 and CH3NH3SnI3 with a direct optical energy gap estimated at (1.55 and 1.35) eV, respectively. The l-V curve of the prepared PSCs was studied, and the performance of the solar cells was examined under a light intensity of 100 mW/cm2. The power conversion efficiency, PCE, of the prepared solar cells, was (PCE = 2.9, 3.11, or 0.5) at (t = 1, 0.5, or 0)μm, respectively. A comparative analysis was also performed between the empirical performance of the manufactured PSCs and the theoretical results acquired by the SCAPS package software.

A systematic computational study of novel SrTrCu3Se4 (Tr = Al, Ga) direct band gap materials: Probing electronic, optical, and thermoelectric nature

Aluminum and gallium-based quaternary semiconductors have unique features, like tunable optical response and high thermoelectric stability. Using well-known density functional theory here the intricate relation in the structural, optoelectronic, and transport properties of new direct band gap SrTrCu3Se4 (Tr = Al, Ga) quaternary semiconductors. These materials exhibit a direct energy gap behavior at the respective Г-point. According to density of state estimates, the upper valence band is predominantly composed of Cu-d states, whereas the lower valence band is composed of Se-p states. To determine the potential use in optoelectronic applications, the complex dielectric constant, along with significant optical constants, were researched and studied. The investigated materials are suitable for thermoelectric applications, as evidenced by significant and noteworthy thermoelectric properties. The current work can establish their possible use in advanced optoelectronic devices and pave the way for a variety of technologies.

Conversion of preferred crystalline orientation by annealing and its impacts on the structural, electronic, and optical properties of pulsed laser-deposited CdO thin films

The impact of annealing on the preferred crystalline orientation as well as the structural, electronic, and optical properties of pulsed laser-deposited 150 ± 3 nm thick cadmium oxide (CdO) films was studied. X-ray diffraction analysis revealed that the annealed CdO films have smaller crystallite sizes, as their molecules at the grain boundaries possessed enough kinetic energy to rearrange their preferred crystalline orientation between (111) and (200). The atomic force microscopy and field emission scanning electron microscopy analyses revealed an enhancement in the active surface area with optimized grain boundaries by annealing which facilitates gas adsorption/desorption. DC electrical conductivity depends on the annealing process and reveals two different conduction mechanisms. The direct optical energy gap was decreased from 3.41 eV to 2.76 eV by annealing at 473 K which is greater than the theoretical value, i.e. 2.2 eV, for bulk CdO. The findings agree with the Burstein-Moss effect as a result of the increased carrier concentration following the generation of numerous oxygen vacancy sites and Cd interstitials. However, mutual charge carrier-impurity interaction and charge carrier Columb interaction contributed to narrowing the band gap by increasing the annealing temperature. The enhanced values of Urbach energy, optical packing density, dispersion parameters, optical conductivity, dissipation factor, oscillator strength, and lattice dielectric constant supported the effectiveness of the annealing process on tailoring optoelectronic responses in the infrared region for the CdO thin films for use in optoelectronic devices. Moreover, the calculated linear optical susceptibility, and nonlinear constants (i.e. third-order optical susceptibility and nonlinear refractive index) were the highest for CdO films annealed at 473 K. The improved value of the figure of merit, solar material protection factor, and solar skin protection factor for the CdO films, annealed at 473 K supports its use in several photovoltaic applications, including solar cells.

Exploring the physical properties of novel ACu3S3 (A = Sc, Y) semiconductors via first-principles calculation

Some of the distinguishing features of direct band gap ternary-type semiconductors include their adjustable optoelectronic properties and high thermal stability. The state-of-the-art density functional theory is employed to investigate the complex interplay in novel ACu3S3 (A = Sc, Y) ternary chalcogenides' electronic, optical, thermodynamic, and thermoelectric features. Based on the results, direct energy gaps nature in both these materials were observed as a result of the S-p and the Sc/Y-d orbital hybridizations. The YCu3S3 possesses a greater energy gap at the (Γ) point, resulting in higher effective mass for holes and lower effective mass for electrons as compared to ScCu3S3. The prime distinctive peaks in the ε1(ω) are observed in the visible range which then drops to zero at 8.5 eV and 8.0 eV for ScCu3S3 and YCu3S3, respectively. Both ScCu3S3 and YCu3S3 exhibited strong absorption over the whole visible and ultraviolet regions. From the noticed peaks in the reflectivity spectra, these materials can be employed efficiently as ultra-violet reflectors. The drop in the Grüneisen parameter with rising temperature shows that some vibrational modes relaxed as the temperature rises. The ScCu3S3 and YCu3S3 show a p-type conduction nature due to the positive value of the Seebeck coefficient over the entire temperature range.

Computational investigation of elastic properties of hypothetical Half-Heusler compounds XNbSn under hydrostatic pressures

We investigated the electronic, elastic, and magnetic properties of the hypothetical half- Heusler alloys with Niobium base atom, XNbSn with (X= Cr, Mn, Co, Fe, V) uses the full-potential (linearized) augmented plane-wave and local-orbitals [FP-(L)APW + lo] basis set in the WIEN2K ab-initio package based on density functional theory (DFT). We investigated the elastic constants, Shear modulus, young modulus, and bulk modulus of these alloys under different pressures (0, 20, 40, and 80 GPa). We predicted that CoNbSn behaves as a semiconductor with a direct energy gap of 0.99 eV, while the other half- Heusler alloys show a metallic behavior. CoNbSn keeps its semiconductor behavior under higher pressures up to 80 GPa. Both of VNbSn and CrNbSn have a high value of magnetic moments of 2.158 and 3.002 µB respectively. All XNbSn alloys are stable mechanically at different pressures according to the Born-Huang conditions. CoNbSn, FeNbSn, CrNbSn, and MnNbSn behave as a ductile material at ambient pressure.

Exploring the optoelectronic and transport properties of novel ternary spinel semiconductors via first-principles calculation

Direct band gap ternary spinel semiconductors stand out for their tunable optoelectronic features and excellent thermal stability. Using the known density functional theory, we studied the interactions of the structural, optoelectronic, and transport features of novel direct band gap Y2MgX4 (X=S, Se) spinel ternary materials. The lowest energy for each structure was calculated by computing the total energy values associated with numerous volumes after the structure had relaxed. The valence band maximum and conduction band minimum were located at the Γ-point of BZ, providing a direct energy gap forboth materials. The components of the complex dielectric function, such as absorption coefficients, loss functions, optical conductivity, reflectivity, refractive index, and extinction coefficient were considered to determine their potential efficacy in optical devices. The peaks in ε1(ω) decline and approach the negative energy area for both materials, indicating metallicity within this range. The greatest absorption coefficient peaks for both materials were found around 13.5 eV, indicating that Y2MgS4 and Y2MgSe4 are appropriate choices for UV optoelectronic applications. The significant increase in the ZT at low temperatures may indicate that the materials used have valuable properties at these temperatures.

Comprehensive Exploration of Optics and Magnetism in a Hydrothermally Synthesized Nickel(II) Complex.

The hydrothermal reaction of 2-MeIm (2-MeIm: 2-methylimidazole) with nickel sulfate hexahydrate in methanol afforded a mononuclear complex formulated as [Ni(SO4)(2-MeIm)2(H2O)3]·CH3OH (1). The title compound was described by X-ray single-crystal diffraction, thermal assessment, IR, and UV-vis spectroscopy. The crystal structure of 1 is composed of segregated [Ni(SO4)(2-MeIm)2(H2O)3] neutral entities and a solvent methanol molecule. Two (2-MeIm) ligands, a sulfate group, and a water molecule reside in the equatorial positions of the vertices in this 6-fold coordination. Two aqua ligands lay in the apical positions, resulting in a subtly distorted octahedral framework, as was supported by spectroscopic analysis. The complex's self-assembly is firmly governed by robust O-H···O/N-H···O interactions. Further details on these bonds have been furnished via Hirshfeld surface scrutiny and 2D fingerprint plots. As proven by TGA/DSC analysis, raising the temperature of 1 above 60 °C instigates progressive decomposition stages, which culminates in the production of metal oxide as the ultimate product at 700 °C. The optical analysis suggests the dielectric nature of the material with large direct and indirect gap energies of 5.25 and 4.96 eV, respectively. The results of magnetic studies suggest that 1 undergoes a transition to a magnetically ordered state below 6 K.

Optical properties and antimicrobial of ionic chitosan-MgO-SiO2@ aminolsilane nanocomposites

This investigation involved synthesizing a nanocomposite heterostructure, Chitosan-MgO-SiO2@aminosilane, using the physical blending of chitosan-MgO-silica with aminosilane using the sol–gel technique. The prepared nanocomposites were characterized using x-ray diffraction (XRD), Scanning/Transmission Electron Microscope (SEM-EDX/TEM), Fourier Transform Infrared Spectroscopy (FTIR), and optical analysis to investigate the microstructural and spectroscopic properties. XRD results confirmed the formation of orthorhombic Mg2SiO4 within the fabricated system. FTIR analysis verified interactions among chitosan, MgO-silica, and aminosilane, leading to the development of diverse functional groups, including M-O bonds, silanol-hydroxyl ions, and heteropolymeric-O-M within the chitosan-MgO-SiO2@aminosilane nanocomposite. Optical studies demonstrated that aminosilane-incorporated samples have two distinct absorption bands around 215 nm and 419 nm, corresponding to the electronic transitions π–π* (k-band) and n–π* (R-band), respectively. The absorption band at 400 nm is ascribed to localized surface plasmon resonance (SPR). The incorporation of aminosilane resulted in a decrease in the direct transition energy gap from 2.677 to 2.399 eV. The nanocomposites displayed significant antimicrobial activity against pathogenic microorganisms such as Gram-positive Staphylococcus aureus, Gram-negative Pseudomonas aeruginosa, and pathogenic fungi Candida albicans and Aspergillus niger. The positive antimicrobial response of the fabricated nanocomposites candidates them for various applications, including wound dressings and food packaging.

Enhancing photodetection performance through laser fluence control: SnO2 nanostructured deposited on porous silicon

In this study, we have covered a porous silicon (PS) layer with tin dioxide (SnO2) nanostructured via a pulsed laser deposition process to produce a broadband photoresponse device. The impact of laser fluence on the optical, electrical, and structural characteristics of the fabricated photodetector was identified. The optical features analysis indicated that the SnO2 films covered on porous silicon have a direct energy gap varying from 3.62 to 3.67 eV as a function of laser fluence. The X-ray diffraction investigation proved that the SnO2 nanostructure has a tetragonal rutile nature. The Field-emission scanning electron microscopy emphasised that produced SnO2 nanostructures have a mean size of 81.76–98.68 nm, and nanoparticle agglomeration was remarked. The photoluminescence emissions of SnO2 nanostructure placed on porous silicon displayed a variety of overlapping intensities in the near-ultraviolet/visible spectrum between 369 and 506 nm, while the intense red band decreased in intensity and shifted towards longer wavelengths. Fourier-transformed infrared spectroscopy investigation indicates the existence of the Sn-O-Si bond in the formed structure.The dependence of the optoelectronic characteristics of PS/n-Si and SnO2/PS/n-Si photodetector on laser fluence has been performed. Produced heterojunctions have remarkable rectification properties with ideality factors ranging from 2.27 to 2.91, relying on the laser fluence. The spectral responsivity analysis showed that SnO2/PS/n-Si photodetectors exhibit three response bands at ∼366 nm, ∼621 nm, and ∼806 nm, regarding the highest responsivity of 0.21 A/W, 0.33 A/W, and 0.43 A/W, respectively. The findings suggest that SnO2/PS/n-Si heterojunction photodetectors are suitable for developed ultraviolet–visible light detection enhanced photodiodes that are cost-effective and convenient for use in wearable and portable devices without expensive extra gadgets.

Tuning the structural, optical and dielectric features of PMMA/PEO/PANi blend using nano MnFe2O4

This study aimed to incorporate MnFe2O4 nanoparticles into a nanocomposite blend of poly (methyl methacrylate, PMMA), polyethylene oxide (PEO), and polyaniline (PANi). The incorporation was achieved using straightforward, environmentally friendly, and cost-effective techniques. The structures of MnFe2O4 and PMMA/PEO/PANi/x wt % MnFe2O4 were examined using X-ray diffraction (XRD) and/or transmission electron microscopy (TEM) techniques. The diffused reflectance technique was employed to investigate the linear optical properties of all blends, including absorbance, transmittance, reflectance, extinction coefficient, linear refractive index, optical dielectric constant and optical conductivity. PMMA/PEO/PANi blend has direct and indirect energy gaps of 5.33 and 4.65 eV, respectively. As MnFe2O4 doping level increased to 2.5 wt%, the smallest direct and indirect energy gap values of 5.16 and 4.08 eV were obtained, respectively. The addition of 1 wt% MnFe2O4 to the blend increased the refractive index value at 600 nm to 2.24. Nonlinear optical parameters of PMMA/PEO/PANi/x wt% MnFe2O4 blends were calculated. The emitted colors and their purities of all blends were investigated as a function of MnFe2O4 concentration. The obtained results suggested that the PMMA/PEO/PANi/x wt% MnFe2O4 blends may be used in a variety of optoelectronic and storage applications.

Optical Properties of Gallium Nitride Heterostructures Grown on Quartz Using Pulse Laser Deposition Method

An optical analysis was conducted on a Gallium nitride (GaN) thin film grown on a quartz substrate using the physical vapor deposition technique (PVD), specifically, pulsed laser deposition (PLD). The film was grown using different laser wavelengths (1064, 532, and 355) nm from a Q-switch neodymium-doped yttrium aluminum garnet (Nd: YAG) laser, all performed under a vacuum pressure of 10-2 m bar. The absorption coefficient of the GaN thin film was determined by performing UV-Vis diffused spectroscopy at room temperature and measuring wavelengths ranging from 200 to 1000 nm. The absorption peak occurs at 227 nm when the wavelength is 1064 nm, at 217 nm when the wavelength is 532 nm, and at 222 nm when the wavelength is 355 nm. The optical energy gap is a crucial statistic for analyzing the properties of thin films and assessing their potential as gas sensors. The value of the direct energy gap (Eg) for the prepared films was established by analyzing the graph that shows the relationship between (α h) and the energy gap (ev) values at different wavelengths. The energy values were determined to be 3.36 eV, 3.62 eV, and 3.7 eV for 1064, 532, and 355 nm wavelengths, respectively.

Optical, Structural, and Dielectric Characteristics of Flexible PVA/PEG/ZnMn2O4/CuCo2O4/x wt % Melanin Blended Polymer Composites

Our research described in the current paper was aimed to alter the optical and dielectric characteristics of polyvinyl alcohol/polyethylene glycol blended polymers by incorporating different quantities of melanin and ZnMn2O4/CuCo2O4 to create flexible blended polymer composites suitable for applications like photocatalysis, capacitors, and different optoelectronic applications. The PVA/PEG/ZnMn2O4/CuCo2O4-x wt % melanin blended polymer composites were created using a casting technique. The structural properties of the fillers and various blends were investigated using an X-ray diffraction technique. A transmittance electron microscope was used to investigate the features of the ZnMn2O4/CuCo2O4. The optical properties of the PVA/PEG/ZnMn2O4/CuCo2O4-x wt % melanin blend composites, which included their linear and nonlinear optical parameters, were analyzed using a diffused reflectance technique. The direct and indirect optical energy gaps attained their lowest values (5.47, 3.22, and 2.97) and (5, 1.18) eV in PVA/PEG/ZnMn2O4/CuCo2O4 blended polymer. The doped blends exhibited superior absorbance efficiency in the UV spectra in both the UVA and UVB regions. In the UV and visible ranges doped blends with 15 and 10 wt % of melanin had the highest refractive index values, respectively. The highest dielectric constant and electric ac conductivity were achieved as the blend was loaded with 5 wt % melanin. The energy density value of the doped blend containing 10% melanin was the highest when compared to other doped melanin polymers. The maximum height electrical potential barrier of each blend was also calculated. The electric modulus was also studied. The intensities of the emission peaks in terms of fluorescence characteristics were reduced as the PVA/PEG blend was loaded with ZnMn2O4/CuCo2O4-x wt % melanin. In conclusion, the PVA/PEG/ZnMn2O4/CuCo2O4-x wt % melanin blended polymer composites are promising hybrid materials for use in a variety of applications.

Hafnium dinitride/poly(9-vinylcarbazole) heterojunction: Structural, electronic, optical and vibrational properties. A DFT and DFPT study

Photosensitivity of semiconducting polymers can be enhanced by blending donor and acceptor polymers to optimize photoinduced charge separation. With a motivation to understand microscopic aspects of HfN2 and PVK relevant to optoelectronic properties of transition metal-dinitride/semiconductor interfaces, we examined their structural, electronic, optical and vibrational properties using first-principles calculations based on density functional theory (DFT) and density functional perturbation theory (DFPT) levels of theory. We computed a large direct energy gap of 3.751 eV for PVK and an indirect narrow band gap of 1.396 eV in HfN2. The gap value computed for the composite structure, HfN2/PVK, was 0.958 eV. The heterojunction displayed an indirect energy gap. The charge transfer between HfN2 and PVK results in a polarized field within the interface region, which will benefit the separation of photogenerated carriers. The calculated density of electronic states, Lowdin charge transfer and charge density difference certify that this proposed layered nanoheterojunction is an excellent light-harvesting semiconductor. These findings indicate that the conjugated polymer PVK is a promising candidate as a non-noble metal co-catalyst for HfN2 photocatalysis. It also provides useful information for understanding the observed enhanced photocatalytic mechanisms in experiments.

Examination of structural and spectrophotometric optical characteristics of nano-like flower quinolinyl carbonyl pyrazole-1-carbodithioate films: a new trend for optoelectronic applications

The current investigation entailed the synthesis of benzyl 5-amino-4-[(1-ethyl-4-hydroxy-2-oxo-1,2-dihydroquinolin-3-yl)carbonyl]-1H-pyrazole-1-carbodithioate (referred as BAEHQP, compound 2) from 6-ethyl-4,5-dioxo-5,6-dihydro-4H-pyrano[3,2-c]quinoline-3-carbonitrile (compound 1), followed by its characterization in nanocrystalline thin films produced through thermal evaporation in a high vacuum. Computational and experimental methodologies were employed for this purpose. Density functional theory (DFT) calculations using the B3LYP/6-311++G(d,p) basis set were utilized to predict the HOMO-LUMO gap and evaluate the global reactivity descriptors, elucidating the chemical hardness, kinetic stability, and electron-donating capabilities. X-ray diffraction (XRD) analysis verified the presence of a polycrystalline structure in the BAEHQP powder and indicated an amorphous nature in the thin film. Utilizing the Williamson-Hall formula, the mean crystallite size and microstrain were determined to be 63.36 nm and 0.00667, respectively. Scanning electron microscopy corroborated the nanoflower-like structure, and particle size analysis was conducted to determine the size distribution. The optical properties, encompassing both linear and nonlinear aspects, of BAEHQP thin film were investigated using spectrophotometric methods, delineating band transitions and identifying a fundamental direct energy gap of 2.2 eV. The distinct attributes of thin-film absorption and dispersion were outlined, and the unanticipated findings hold potential implications for advancing the industrialization of photodiode device manufacturing.

A novel aloe vera mediated Bismuth–Magnesium–Copper nanocomposite for radiation shielding applications

In the current study, Bismuth-Magnesium-Copper nanocomposites (BMC NCs) are synthesized using versatile solution combustion synthesis using Alovera extract as a reducing agent. As obtained BMC NCs are characterized using standard techniques. Bragg’s reflections confirmed the formation of multi-phase BMC NCs with crystal sizes 18.11 nm and 21.12 nm. The surface morphology of BMC NCs confirmed the agglomeration of spherical-shaped nanoparticles. EDAX spectrum analyzed the presence of Bi, Mg, and Cu. The direct energy gap is found to be 3.08 eV. X-ray/gamma radiation shielding properties are then evaluated using a NaI(Tl) detector coupled with MCA. Shielding parameters are slightly higher than lead. Neutron shielding parameters are compared with conventional shielding materials. Scattering length is found to be 8.8 fm, and neutron absorption cross-section and neutron attenuation parameters of BMC NCs are found to be efficient when compared with lead, concrete, and steel. Bremsstrahlung radiation shielding parameters are computed at 1.511 MeV. Bremsstrahlung efficiency is comparable to lead, bremsstrahlung dose rate and specific bremsstrahlung constant are found to be more in comparison with lead. Thus, BMC NCs are highly efficient in shielding X/gamma ray and neutron radiations.

Grain boundary, electrical transport and thermoelectric properties of the ultra-high rGO amount of C12A7-rGO composites

The Ca12Al14O33 ceramic (C12A7) and reduced graphene oxide (rGO) composite which an ultra-high amount (i.e., 40, 50, 60, and 70 wt%) of rGO (ultra-high amount C12A7/rGO composite) were synthesized by a solid-state reaction process. After the hydraulic press, the heat treatment in the temperature range of 773 K under the argon environment had been performed with the composite pellets for 30 min. XRD results of the C12A7 and all the ultra-high amount C12A7/rGO composites indicated a pure phase of C12A7 ceramic. Raman spectra confirmed the existence of rGO content in all the ultra-high amount C12A7/rGO composites. Raman peaks also suggested reduction of the free O22− and O2− ions from the framework of the ultra-high amount C12A7/rGO composites. SEM image presented the homogeneous grain boundary interface after the heat treatment at 773 K of the C12A7 wrapped by the rGO sheet, the agglomerated rGO sheet, and the rough interface stack of rGO sheets. UV-VIS spectroscopy presented the absorption behavior, direct energy gap, and indirect energy gap modifications of the ultra-high amount C12A7/rGO composites. Electrical conductivity of the ultra-high amount C12A7/rGO composites illustrated larger than 108 times improvement with temperature independence. Range of −5 to −17 μV/K , temperature dependence, and increased with rGO content increasing Seebeck coefficient were reported. Thermal conductivity of the ultra-high amount C12A7/rGO composites was increased with the rGO content increasing. Both the Power factor (PF) and the figure of merit (ZT) of the ultra-high amount C12A7/rGO composites were temperature dependent and were increased with the rGO content increasing, within the range of 0.4 μW/m.K2 of PF and the range of 3x10−4 of ZT, respectively. These experimental results verified grain boundary, modified energy band, electrical transport properties and thermoelectric properties of C12A7/rGO composites loading with ultra-high content rGO

Effect of Hydrothermal Reaction Temperature on the Structural and Optical Properties of CuO Thin Films

Copper oxides are one of the first semiconductors studied for device applications. In the present work, CuO thin films were deposited on fluorine-doped tin oxide (FTO) substrates via hydrothermal method without using any surfactant and the effects of reaction temperature on the properties of the films were studied. CuO thin films deposited at different reaction temperatures were characterized for their structural and optical properties using X-ray diffraction (XRD), scanning electron microscopy (SEM), energy dispersive X-ray analysis (EDAX), Raman spectroscopy, and optical absorption measurements. XRD results revealed that all the films consisted of polycrystalline CuO with a monoclinic crystal structure without any impurity phase. SEM images showed that chrysanthemum-like structures were formed, the number of which increased with increasing hydrothermal reaction temperature. EDAX measurements proved the existence of Cu and O elements and showed that all the films have Cu/O ratios close to unity. The Raman spectra confirmed the formation of crystalline CuO in all the films. From the optical absorption measurements, the direct forbidden energy gap values of the CuO thin films were found to be between 1.34 eV and 1.41 eV, depending on the hydrothermal reaction temperature.

Structural, Optical and Optoelectrical Properties of CuAlSnS4 Thin Films

The present study used chemical deposition to deposit thin copper aluminum tin sulfide (CATS4) layers onto clean glass substrates. X-ray diffraction analysis was utilized to explore the crystalline structure of the CATS4 films, which refers to the CATS4 films having a cubic crystal structure. Energy-dispersive X-ray analysis showed the presence of Cu, Al, Sn, and S peaks in the CATS4 films, and their atomic ratio is close to 1:1:1:4. Spectrophotometric measurements of optical transmittance and reflectance spanning the 400–2500 nm spectral range were performed to describe the optical properties of the CATS4 layers. The CATS4 films demonstrated a direct energy gap transition between 1.42 and 1.31 eV. Further, increasing the layer thickness enhanced the refractive index and Urbach energy of the CATS4 films. The inspected CATS4 films showed better optoelectrical properties with increasing thickness, including improved optical conductivity, optical resistivity, optical carrier concentration, relaxation time, and optical mobility. Increasing the thickness of the CATS4 films increased their nonlinear optical indices. Additionally, the hot probe apparatus verified the p-type semiconducting characteristics of CATS4 films.

Optical properties of synthesized PVA/Cellulose phosphate composite films doped with Zn2+ ions for optical device applications

In this work, composite films of polyvinyl alcohol/cellulose phosphate doped with Zn2+ (PVA/CP/Zn2+) were prepared through a film casting procedure. The prepared films were analyzed using XRD, FTIR, TGA, and SEM. The XRD revealed a decrease in the semi-crystalline nature as Zn2+ concentrations increased. The TGA showed enhanced thermal stability for the composite films, where the SEM images illustrated the formation of a non-homogeneous surface morphology. The transmittance-absorption spectroscopic measurements showed a noticeable decrease in both the indirect energy gap (Eig) and the direct energy gap (Eg). Eig was decreased from 5.05 to 4.77 eV and Eg decreased from 5.51 eV to 5.12 eV with increasing Zn2+ concentration from zero to 14 wt%. Moreover, the transition strength (Ed), oscillator wavelength (λo), and the excitation energy (Es) were found to increase as Zn2+ content increased. These findings not only shed light on the physicochemical attributes of the prepared films but also emphasize their promising potential utilization in optical components.

Spectroscopic screening and performance parameters of hybrid perovskite (CH3CH2PH3PbI3) using WIEN2k and SCAPS-1d

Herein, we propose that the commonly used methylammonium cation (CH3NH3+) in CH3NH3PbI3 (MAPbI3) be replaced with ethyl-phosphonium cation CH3CH2PH3+ (EP+), allowing stronger electronic coupling between the PbI6 octahedra and the organic cation and thereby increasing its stability. This paper will examine EP + based hybrid perovskite (CH3CH2PH3PbI3 or EPPbI3) as an alternative absorber material for photovoltaic cells of high efficiency and that too at affordable processing costs. By using FP-LAPW + lo methodology as used in density functional theory (DFT), we have examined physical features such as the bandgap energy, distribution of valence electron density, DOS, and optical and thermodynamical coefficients. We also simulated the performance of solar cells by employing EPPbI3 as PVA material using SCAPS-1D. The findings of the current study viz. an absorption coefficient surpassing 104 cm−1, a direct forbidden energy gap of 1.388 eV and simulated PCE of 31.8%, is enough to support applicability EPPbI3 perovskite as a PVA material.