Optical Properties Research Articles

Effect of deposition cycle and annealing on the structural, optical, electrical, and photoluminescence properties of SnS films obtained from rapid S-SILAR technique

AbstractIn this paper, we present an optimized procedure for depositing SnS thin films using the rapid S-SILAR technique. We also analyze the effects of deposition cycles and post-deposition annealing on various film properties. XRD analysis indicates the presence of orthorhombic and cubic phases in the films. Energy dispersive X-ray analysis confirms near-optimal stoichiometry. SEM images depict the growth of closely spaced spherical granules. High optical absorption is observed in the mid-visible to NIR region, with the absorption edge shifting towards the NIR region after annealing. The bandgap values range from 1.6 eV to 1.9 eV, which is ideal for photovoltaic applications. PL spectra show three clusters of peaks corresponding to red and green emissions. Hall measurements confirm that both the as-deposited and annealed SnS films exhibit p-type conductivity, with a hole concentration on the order of 1015 cm−3.

CdInO(BO3): An oxyborate birefringent material explored from d10 metal compounds

Birefringent crystals are particularly important in optical communication and laser industries. Herein, we report the synthesis, structures, optical properties, and theoretical analyses of an oxyborate birefringence material CdInO(BO3). It has an interesting sandwich-like basic building unit (BBU) constructed by [CdO4]6− chains and [InO4]5− chains. CdInO(BO3) possesses an experimental band gap of 3.65 eV and an ultraviolet (UV) cut-off edge about 295 nm. Moreover, it exhibits a large birefringence (0.136@1064 nm), which mainly originates from the parallel arrangement of the isolated [BO3] groups. This discovery indicates that CdInO(BO3) can be a promising birefringent material.

Evaluation of the phonon, optoelectronic, photovoltaic, thermoelectric, photocatalytic and thermodynamic properties of the inorganic perovskite CsPbI2Br using Ab initio calculations

Inorganic CsPbI2Br perovskites, derived from cesium, hold potential for use in solar and optoelectronic devices. This study utilized density functional theory calculations to investigate the structural, phonon, electronic, optical, photovoltaic, thermoelectric, thermodynamic, and photocatalytic properties of CsPbI2Br. The phase stability of our compound is thoroughly researched, and it is confirmed that all are thermodynamically and dynamically stable. Formation energy is employed to confirm thermodynamic stability while phonon dispersion is used to confirm dynamical stability. We have computed the electronic properties of CsPbI2Br, such as PDOS, TDOS, and its band structure. The results indicate that the material is a p-type semiconductor which has a direct gap value of 1.50 eV and 1.92 eV using GGA-PBE and TB-mBJ respectively. Higher absorption coefficient, optical conductivity, reflectivity and other optical properties of the CsPbI2Br compound indicate better absorption in the visible spectrum. This distinguishes this substance as an exceptional candidate for optoelectronic devices. Improved utilization of CsPbI2Br in thermoelectric devices is evident from the power factor PF, Seebeck coefficient, figure of merit, and other thermoelectric properties. CsPbI2Br is advantageous in the solar industry due to its external quantum efficiency, open-circuit voltage of 1.92 V, and short-circuit current of 19.67 mA.cm−2. Additionally, the study examined the compound’s thermodynamic properties and examined how the temperature affected its entropy, free energy, enthalpy and heat capacity. Furthermore, it meets the thermodynamic necessary conditions to initiate the water-splitting reaction; the CsPbI2Br compound demonstrates strong photocatalytic performance. This implies that CsPbI2Br may open up new avenues for thermoelectric and optoelectronic experimentation.

A comparative study of structural, elastic, electronic, thermophysical, and optical properties of cubic binary lave-phase intermetallic compounds of HfX2 (X = cr, mo, and W): An ab initio insight

In the present work, we have made a comparative investigation on the structural, elastic, electronic, thermos-physical, and optical properties of cubic binary lave phase intermetallic compound with the common formula HfX2 (X = Cr, Mo and W) based on Density Functional Theory (DFT) using CASTEP. The result of geometrical optimization has been strongly agreed with the experimental results. The HfW2 compound exhibits larger lattice parameters and volumes than HfMo2 and HfCr2 because of the variation of atomic radii of the exhibiting elements in the studied compounds. The elastic properties show that each of the compounds in the ground state is mechanically stable and has a highly ductile nature. Band structures and energy densities of states have been studied to learn more about electronic properties. These compounds display metallic properties in their electrical band structures. They also have high machinability, a low Debye temperature, low bond hardness, and a remarkably high melting point. Our investigation thoroughly examined the reflectivity, absorption coefficient, refractive index, dielectric function, optical conductivity, and loss function of these metals. The optical absorption, reflectivity spectra, and refractive index of HfX2 (X = Cr, Mo, and W) indicate their potential for use as solar reflectors in the IR-Vis region and UV–Vis absorbers.

Surface morphology of 3C–SiC layers grown on 4H–SiC substrates using TCS as silicon precursor

The hetero-epitaxial growth of 3C–SiC layers on on-axis 4H–SiC substrates has been demonstrated in a hot-wall CVD reactor using trichlorosilane and ethylene as precursors. The additional chlorine is supplied by hydrogen chloride for variation of Cl/Si ratio. The influence of temperature, C/Si ratio and Cl/Si ratio process parameters on the morphology is studied. Double-position-boundaries free 3C–SiC epitaxial layers have been successfully grown at the optimized condition, which is at a temperature of 1340 °C, with C/Si = 0.6 and Cl/Si = 6 using a carbon-rich pretreatment. Low temperature near bandgap photoluminescence shows a good optical property of the obtained 3C–SiC epitaxial layers. Compared to the standard chemistry, a higher growth rate of 12 μm/h could be achieved by utilizing the chlorinated precursors. This study provides a feasible way to grow double-position-boundaries free 3C–SiC epitaxial layers using TCS as silicon precursor.

Correction to: Effect of Crystallization on Local Structure and Optical Properties of Glass with 2.5Li2O–50GeO2–37.5P2O5 Composition

Correction to: Effect of Crystallization on Local Structure and Optical Properties of Glass with 2.5Li2O–50GeO2–37.5P2O5 Composition

Accurate Determination of the Uniaxial Complex Refractive Index and the Optical Band Gap of Polymer Thin Films to Correlate their Absorption Strength and Onset of Absorption.

The advanced development of optoelectronic devices requires a methodical knowledge of the fundamental material properties of the key active components. Systematic investigations and correlations of such basic optical properties can lead to new insights for the design of more potent materials. In this perspective, we provide a systematic overview of the uniaxial complex refractive indices and the absorption coefficients obtained by ellipsometry as well as the optical bandgap energies derived from Tauc plots of six selected solution-processed polymer thin films. While the optical bandgap energies are intentionally distributed over the visible spectral range, we found that the absorption strength of all polymer samples are grouped in a random distribution within a rather uniform range of values.

Thermal management towards ultra-bright and stable perovskite nanocrystal-based pure red light-emitting diodes

Despite the promising candidacy of perovskite nanocrystals for light-emitting diodes, their pure red electroluminescence is hindered by low saturated luminance, severe external quantum efficiency roll-off, and inferior operational stability. Here, we report ultra-bright and stable pure red light-emitting diodes by manipulating Joule heat generation in the nanocrystal emissive layer and thermal management within the device. Diphenylphosphoryl azide-mediated regulation of the nanocrystal surface synergistically enhances the optical properties and carrier transport of the emissive layer, enabling reduced Joule heat generation and thus lowering the working temperature. These merits inhibit ion migration of the CsPb(Br/I)3 nanocrystal film, promising excellent spectra stability. Combined with the highly thermal-conductive sapphire substrates and implementation of pulse-driving mode, the pure red light-emitting diodes exhibit an ultra-bright luminance of 390,000 cd m−2, a peak external quantum efficiency of 25%, suppressed efficiency roll-off, an operational half-life of 20 hours, and superior spectral stability within 15 A cm−2.

Systematic investigation on the rational design and optimization of bi-based metal oxide semiconductors in photocatalytic applications

To address the global energy shortage and mitigate greenhouse gas emissions on a massive scale, it is critical to explore novel and efficient photocatalysts for the utilization of renewable resources. Bi-based metal oxide (Bi x MO y ) semiconductors composed of bismuth, transition metal, and oxygen atoms have demonstrated improved photocatalytic activity and product selectivity. The vast number of element combinations available for Bi x MO y materials provides a huge compositional space for the rational design and isolation of promising photocatalysts for specific applications. In this study, we have systematically investigated the electronic and optical properties over Bi2O3 and a series of selected Bi x MO y group materials (BiVO4, BiFeO3, BiCoO3, and BiCrO3) by calculating band structure, basic optical property features, mobility and separation of charge carriers. It is clearly noted that the band gap and band edge position of the Bi x MO y group materials can be tuned in a wide range in comparison to Bi2O3. Similarly, the light response of Bi x MO y also can be broadened from the ultraviolet to the visible light region by adjusting the selection of transition metals. Additionally, the analysis of the effective mass of charge carriers of these materials further confirms their possibility in photocatalytic reaction applications because of the appropriate separation efficiency and mobility of carriers. A selection of experimental investigations on the crystal structure, composition, and optical properties of Bi2O3, BiVO4, and BiFeO3 as well as their catalytic performance in the degradation of methylene blue over was also conducted, which agree well with the theoretical predictions.

Real-time tracking of structural evolution in 2D MXenes using theory-enhanced machine learning

In situ Electron Energy Loss Spectroscopy (EELS) combined with Transmission Electron Microscopy (TEM) has traditionally been pivotal for understanding how material processing choices affect local structure and composition. However, the ability to monitor and respond to ultrafast transient changes, now achievable with EELS and TEM, necessitates innovative analytical frameworks. Here, we introduce a machine learning (ML) framework tailored for the real-time assessment and characterization of in operando EELS Spectrum Images (EELS-SI). We focus on 2D MXenes as the sample material system, specifically targeting the understanding and control of their atomic-scale structural transformations that critically influence their electronic and optical properties. This approach requires fewer labeled training data points than typical deep learning classification methods. By integrating computationally generated structures of MXenes and experimental datasets into a unified latent space using Variational Autoencoders (VAE) in a unique training method, our framework accurately predicts structural evolutions at latencies pertinent to closed-loop processing within the TEM. This study presents a critical advancement in enabling automated, on-the-fly synthesis and characterization, significantly enhancing capabilities for materials discovery and the precision engineering of functional materials at the atomic scale.

Evidence for Two-Dimensional Weyl Fermions in Air-Stable Monolayer PtTe1.75.

The Weyl semimetals represent a distinct category of topological materials wherein the low-energy excitations appear as the long-sought Weyl Fermions. Exotic transport and optical properties are expected because of the chiral anomaly and linear energy-momentum dispersion. While three-dimensional Weyl semimetals have been successfully realized, the quest for their two-dimensional (2D) counterparts is ongoing. Here, we report the realization of 2D Weyl Fermions in monolayer PtTe1.75, which has strong spin-orbit coupling and lacks inversion symmetry, by combined angle-resolved photoemission spectroscopy, scanning tunneling microscopy, second harmonic generation, X-ray photoelectron spectroscopy measurements, and first-principles calculations. The giant Rashba splitting and band inversion lead to the emergence of three pairs of critical Weyl cones. Moreover, monolayer PtTe1.75 exhibits excellent chemical stability in ambient conditions, which is critical for future device applications. The discovery of 2D Weyl Fermions in monolayer PtTe1.75 opens up new possibilities for designing and fabricating novel spintronic devices.

Pressure-Induced Changes in the Phase Distribution and Carrier Dynamics of Quasi-Two-Dimensional Ruddlesden-Popper Perovskites.

Quasi-two-dimensional (quasi-2D) perovskites hold significant potential for diverse design strategies due to their tunable structures, exceptional optical properties, and environmental stability. Due to the complexity of the structure and carrier dynamics, characterization methods such as photoluminescence and absorption spectroscopy can observe but cannot precisely distinguish or identify the phase distribution within quasi-2D perovskite films or correlate phases with carrier dynamics. In this study, we used pressure to modulate the intralayer and interlayer structures of (PEA)2Csn-1PbnBr3n+1 quasi-2D perovskite films, investigating charge carrier dynamics. Steady-state spectroscopy revealed phase transitions at 1.62, 3, and 8 GPa, with free excitons transforming into self-trapped excitons after 8 GPa. Transient absorption spectroscopy elucidated the structural evolution, energy transfer, and pressure-induced transition mechanisms. The results demonstrate that combining pressure and spectroscopy enables the precise identification of phase distribution and pressure response ranges and reveals photophysical mechanisms, providing new insights for optimizing optoelectronic materials.

In-situ immobilization of ZIF-67/ZIF-8 on wood biomass for degradation of methylene blue and formaldehyde

Metal-organic frameworks (MOFs) have been extensively studied for the removal of pollutants in wastewater and air. However, the existence of MOF materials in powder form with easy agglomeration and difficult separation has greatly confined their application potential. To address this challenge, ZIF-67/ZIF-8 composites were in-situ grown on wood biomass, with its porous structure providing channels for the growth of MOFs and active sites for MOFs catalysis. The structure, i.e., morphology, crystallinity and chemical components, and optical properties were characterized. The degradation efficiency of methylene blue (MB) by the ZIF-67/ZIF-8@wood composites photocatalyst was more than 85.7 % under visible light irradiation within 90 mins, reflecting the good photocatalytic activity of the composites. The ZIF-67/ZIF-8@wood composites completely adsorbed and decomposed HCHO (22.3 ppm) within 30 mins. The high catalytic performance of the ZIF-67/ZIF-8@wood composites can be attributed to the high surface area of wood that results in a high absorption of contaminants. This simple, low-cost, and green preparation method has promoted the sustainable utilization of biomass resources with great significance for practical environmental remediation.

Distribution of Single-Particle Resonances Determines the Plasmonic Response of Disordered Nanoparticle Ensembles.

Understanding how colloidal soft materials interact with light is crucial to the rational design of optical metamaterials. Electromagnetic simulations are computationally expensive and have primarily been limited to model systems described by a small number of particles-dimers, small clusters, and small periodic unit cells of superlattices. In this work we study the optical properties of bulk, disordered materials comprising a large number of plasmonic colloidal nanoparticles using Brownian dynamics simulations and the mutual polarization method. We investigate the far-field and near-field optical properties of both colloidal fluids and gels, which require thousands of nanoparticles to describe statistically. We show that these disordered materials exhibit a distribution of particle-level plasmonic resonance frequencies that determines their ensemble optical response. Nanoparticles with similar resonant frequencies form anisotropic and oriented clusters embedded within the otherwise isotropic and disordered microstructures. These collectively resonating morphologies can be tuned with the frequency and polarization of incident light. Knowledge of particle resonant distributions may help to interpret and compare the optical responses of different colloidal structures, correlate and predict optical properties, and rationally design soft materials for applications harnessing light.

Investigation of diodic behavior in p-NiO/n-SnO2 bilayer heterojunctions fabricated via DC magnetron reactive sputtering

Tin oxide (SnOx) thin films at varying oxygen flow rates and Nickel oxide (NiO) thin films were deposited by reactive dc magnetron sputtering on glass substrates. Structural, chemical, morphological, optical and electrical properties of the deposited films were studied. XRD studies confirmed that the deposited films were polycrystalline in nature. SnOx thin films have shown two phases such as SnO and SnO2. AFM and SEM were used to analyse the morphology of the films and EDS confirmed the presence of Sn and Ni in the respective films. The examination of the x-ray photoelectron spectrum showed that the sputtered SnOx films contain both Sn2+ and Sn4+ oxidation states and NiO films contain Ni+2 and Ni+3 oxidation states. Photoluminescence study shows strong violet and weak red emission peaks for SnOx films and NiO showed strong emission peaks in the orange-red region. The optical results demonstrate that the films were transparent. The bandgap of SnOx and NiO samples were ∼3.3 eV and − 3.42 eV, respectively. Further we constructed a p-NiO/n-SnO2 heterojunction diode and its electrical characteristics were thoroughly assessed. Using dark current–voltage measurements, electrical characteristics such saturation current, ideality factor and barrier height were determined. The increase in oxygen flow rate led to reduction in the rectification of the devices. Our findings support the creation of high-performance metal oxide heterojunction for optoelectronic devices.

Preparation and properties of especially pure Ge-Sb-As-S glasses for IR optics

The novel multi-stage method for preparation of especially pure GexAsySbzS100-x-y-z (x = 10–13; y = 20–23; z = 4–6) glasses is presented. The method includes the stages of deep purification of initial elements using different chemical getters, transport reactions and vacuum distillation. The glass samples with compositions close to stoichiometric ones and a low content of gas-forming impurities are synthesized; their structure, optical, thermal and magneto-optical properties are investigated. The studied characteristics of the samples meet the requirements for their use in the IR optics and are relevant for multifunctional applications.

Optical and conduction mechanism study of lead-free CsMnCl3 perovskite

Perovskite research is increasingly focused on lead-free, all-inorganic single crystals due to their lower biological toxicity and greater material stability. While lead-based perovskites show promise, their environmental and health risks are concerning. Lead-free alternatives provide a safer, more sustainable option with enhanced durability for practical applications. Nevertheless, this paper presents a structural, optical, and conduction study of lead-free CsMnCl3 perovskite. The material was prepared using slow evaporation method, the obtained compound crystallizes in a hexagonal system with the space group R-3m. The absorption spectrum of CsMnCl3 is analyzed, and the band gap is estimated to be 4.56 eV. The electrical study is crucial for the identification of the allows us to classify CsMnCl3 as a semiconductor, with conductivity increasing with temperature, as expected. The temperature-dependent electrical conductivity (dc) reveals a transition from semiconductor to metallic behavior at 383 K and from metallic to semiconductor behavior at 403 K. The study of the conductivity in the semiconductor phase indicates that above 383 K, the conductivity of CsMnCl3 is governed by a single polaron hopping, and that below 403 K. In summary the comprehensive study of the structural, optical, and electrical properties of CsMnCl3 provides valuable insights into its semiconductor characteristics and charge transport mechanisms, highlighting its potential for sustainable and environmentally friendly applications.

Ultralow Thermal Conductivity in Vacancy-Ordered Halide Perovskite Cs3Bi2Br9 with Strong Anharmonicity and Wave-Like Tunneling of Low-Energy Phonons.

Halide perovskites are of great interest due to their exceptional optical and optoelectronic properties. However, thermal conductivity of many halide perovskites remains unexplored. In this study, an ultralow lattice thermal conductivity κL (0.24W m-1 K-1 at 300 K) is reported and its weak temperature dependence (≈T-0.27) in an all-inorganic vacancy-ordered halide perovskite, Cs3Bi2Br9. The intrinsically ultralow κL can be attributed to the soft low-lying phonon modes with strong anharmonicity, which have been revealed by combining experimental heat capacity and Raman spectroscopy measurements, and first-principles calculations. It is shown that the highly anharmonic phonons originate from the Bi 6s2 lone pair expression with antibonding states of Bi 6s and Br 4p orbitals driven by the dynamic BiBr6 octahedral distortion. Theoretical calculations reveal that these low-energy phonons are mostly contributed by large Br motions induced dynamic distortion of BiBr6 octahedra and large Cs rattling motions, verified by the synchrotron X-ray pair distribution function analysis. In addition, the weak temperature dependence of κL can be traced to the wave-like tunneling of phonons, induced by the low-lying phonon modes. This work reveals the strong anharmonicity and wave-like tunneling of low-energy phonons for designing efficient vacancy-ordered halide perovskites with intrinsically low κL.

Purification and investigation of tellurium rich Te-As-Se chalcogenide glass for extended far-infrared transmission

In the present study, tellurium-rich (45–55 mol%) As-Se-Te chalcogenide glasses were synthesized and purified further to eliminate the impurities for achieving extended far infrared transmission. The glasses were characterized and studied for physical, thermal, optical, structural and mechanical properties. All the glasses have shown transparency in the wavelength range of ∼1.6–19 µm, with >45 % transmission with impurities. The purification process through vacuum distillation has eliminated the oxide impurities in the glass and the glass displayed ∼52 %T in the wide infrared region. The refractive index for purified glass decreased from 3.487 at 2 µm to 3.362 at 10 µm. The purified glass was heat treated for four hours, and the most dominant crystal phase, As2Te3 was observed in XRD analysis. Presence of sharp Raman peak at ∼120 cm−1 belonging to As2Te3 pyramids in heat-treated sample well agreed with the XRD results.

Oxidation characteristics of copper oxide thin films deposited by direct current sputtering under substrate temperature and post-deposition copper-ion implantation

The oxidation and structural, optical and morphological properties of copper oxide thin films deposited by direct current magnetron sputtering under different substrate temperatures and oxygen (O2) partial pressures, and subsequent 200 keV Cu ion implantation are investigated. The colour of the films progressively changed from yellowish brown to dark brown and oxide phase from Cu2O to Cu4O3 to CuO through mixed phases with increase in oxygen partial pressure from 20 to 90 % of the working pressure and substrate temperature from room temperature (27 °C) to 350 °C. The rate of oxidation and crystallinity of the films substantially increased with increase in substrate temperature. The ion implantation in the room temperature deposited films produced significant crystallization and decrystallization with respect to the ion fluence, and that in 350 °C substrate temperature deposited films instigated Cu-rich phase. The substrate temperature and ion implantation engendered distinctive red shift of the absorption edge and prevalent changes in the interference patterns in the optical spectra of the films. The calculated direct band gap values of the films are in the range of 1.7 to 2.42 eV, which decreased to the range of 1.65 to 2.17 eV on ion implantation. The indirect band gap of the films with predominant Cu4O3 and CuO phases are in the range of 1.23 to 1.49 eV. The refractive index and extinction coefficient of the films at 1100 nm are in the range of 2.1 to 2.5 and 0.03 to 0.12, which increased to the range of 3 to 7 and 0.2 to 0.45, respectively, on ion implantation. The films displayed agglomeration of the particles and directional growth of the agglomerates with respect to O2 partial pressure and substrates temperature, and increase in the size of the particles / agglomerates, and rough surface morphology on ion implantation.