Optical Properties Of Materials Research Articles

The Defects Genome of Janus Transition Metal Dichalcogenides.

Two-dimensional (2D) Janus Transition Metal Dichalcogenides (TMDs) have attracted much interest due to their exciting quantum properties arising from their unique two-faced structure, broken-mirror symmetry, and consequent colossal polarisation field within the monolayer. While efforts have been made to achieve high-quality Janus monolayers, the existing methods rely on highly energetic processes that introduce unwanted grain-boundary and point defects with still unexplored effects on the material's structural and excitonic properties Through High-resolution scanning transmission electron microscopy (HRSTEM), density functional theory (DFT), and optical spectroscopy measurements; this work introduces the most encountered and energetically stable point defects. It establishes their impact on the material's optical properties. HRSTEM studies show that the most energetically stable point defects are single (VS and VSe) and double chalcogen vacancy (VS -VSe), interstitial defects (Mi), and metal impurities (MW) and establish their structural characteristics. DFT further establishes their formation energies and related localized bands within the forbidden band. Cryogenic excitonic studies on h-BN-encapsulated Janus monolayers offer a clear correlation between these structural defects and observed emission features, which closely align with the results of the theory. The overall results introduce the defect genome of Janus TMDs as an essential guideline for assessing their structural quality and device properties. This article is protected by copyright. All rights reserved.

Effect of Particle Size on Optical and Electrical Properties of Thin Films – A Simulation Approach

Abstract This work presents a simulated investigation of the relationship between surface roughness and particle size as well as the resulting impact on the thin film's physical, optical, and electrical properties. Non-porous thin films are created through computer simulation for a range of particle sizes. Random deposition with a surface relaxation technique is used for the generation of non-porous thin films. The fundamental data of two well-known materials, ZnO and CdSe, were used for the theoretical calculation of different parameters like bandgap, absorption coefficient, refractive index, dielectric constant conductivity, or others. It is also shown that the pre-assumed values of all these parameters are well matched with the experimental results reported by different groups. This is probably the first effort to develop a direct relation between the particle size with different fundamental optical or electrical properties of different materials. This would definitely help the experimental researchers in the field of material science to design their experiments as per the desired requirements.


A Simple and Promising Prediction Model to Analyze the Optical Properties of Organic Photovoltaic Materials

A Simple and Promising Prediction Model to Analyze the Optical Properties of Organic Photovoltaic Materials

Chiral twisted molecular carbons: Synthesis, properties, and applications

AbstractIn recent years, the precisely controlled synthesis of chiral twisted molecular carbons has emerged as a forefront topic in the research of carbon materials. Molecular carbons refer to carbon nanomaterials synthesized with precision at the atomic level. Through rational design, rigid and stable chiral twisted structures can be synthesized. The exploration in the field of chiral twisted molecular carbons is key to fully understanding the various twisted configurations of carbon materials and delving into the relationship between structure design and functionality. This review explores chiral twisted configurations of carbon nanomaterials such as nanographene, carbon nanobelts, carbon nanosheets, graphdiyne, etc. It emphasizes the role of photocyclization, Scholl reaction, and Diels–Alder reactions in achieving precise chiral control and discusses a range of innovative design strategies. These strategies have led to the development of various twisted structures, such as helical, propeller, and Möbius strip configurations. The introduction of chirality, combined with the inherent exceptional optical properties of nanocarbon materials, has facilitated the creation of materials with superior chiroptical performances. This advancement is driving applications in fields such as optoelectronics and chiral optics.

Pressure Effects on the Structural, Electronic, Elastic, Optical, and Vibrational Properties of YMg Intermetallic Compounds:A First-Principles Study

Abstract The properties of YMg in B2 structure have been comprehensively analysed using the first-principles plane-wave pseudopotential method. Specifically, the structural, electronic, elastic, vibrational, and optical properties were investigated using the generalized gradient approximation (GGA) method in the context of density functional theory. The Vienna ab initio simulation package (VASP) was utilized for these calculations. The computed lattice parameter (3.803 Å) and bulk modulus (41.33 GPa) are consistent with the earlier data on ambient pressure. The electronic band structure and energy-dependent density of states reveal the metallic nature of the titled compounds. The Born stability requirements confirmed the mechanical stability. The analysis of Pugh's and Poisson's ratios and Cauchy's pressure reveals that YMg is ductile under the pressures in consideration. According to several anisotropy indices, the compound is noticeably anisotropic both in ambient and under pressure. Our investigation includes an analysis of several fundamental mechanical parameters of the material, including the bulk modulus, the pressure derivative of the Zener anisotropy factor, Poisson's ratio, isotropic shear modulus and Young's modulus with a particular focus on their dependence on pressure. We have determined that the elastic constants obtained remain mechanically stable, satisfying the Born Stability conditions even at high pressures of up to 60 GPa. To explore the dynamic stability of YMg, we analysed the material's phonon dispersion curves. The examined compound displays stability under dynamic conditions from 0 GPa to 30 GPa, as evidenced by its positive vibration frequencies. However, this stability is not sustained under higher pressure, as the compound becomes unstable after 30 GPa to 70 GPa. 
The electronic band structure and density of states diagrams demonstrate YMg's metallic properties. At atmospheric pressure (0 GPa), the total density of states (TDOS) near the Fermi level is approximately 1.63 states/eV, with pressure application reducing DOS. The dielectric function, refractive index, and energy loss spectra are examined within the 0–20 eV energy range. YMg exhibits its highest absorption between 4 and 11 eV. The peak optical conductivity is observed around 0.78 eV (equivalent to 1589.5409 nm), while the most significant energy loss occurs at 11.90 eV, roughly corresponding to 2.8 Hz in the ultraviolet spectrum. Moreover, we extensively analyzed the material's phonon thermodynamic and optical properties, providing insights into its behavior under various conditions. The outcomes acquired at zero pressure are generally coherent with the current theoretical values.

HydroSIM: super-resolution speckle illumination microscopy with a hydrogel diffuser

Super-resolution microscopy has emerged as an indispensable methodology for probing the intricacies of cellular biology. Structured illumination microscopy (SIM), in particular, offers an advantageous balance of spatial and temporal resolution, allowing for visualizing cellular processes with minimal disruption to biological specimens. However, the broader adoption of SIM remains hampered by the complexity of instrumentation and alignment. Here, we introduce speckle-illumination super-resolution microscopy using hydrogel diffusers (hydroSIM). The study utilizes the high scattering and optical transmissive properties of hydrogel materials and realizes a remarkably simplified approach to plug-in super-resolution imaging via a common epi-fluorescence platform. We demonstrate the hydroSIM system using various phantom and biological samples, and the results exhibited effective 3D resolution doubling, optical sectioning, and high contrast. We foresee hydroSIM, a cost-effective, biocompatible, and user-accessible super-resolution methodology, to significantly advance a wide range of biomedical imaging and applications.

Study on curve optimization and structural safety effect of south roof of solar greenhouse in China.

To maximize the use of solar energy and increase the building area of solar greenhouses in China, a light radiation model for solar greenhouses is established. This model integrates previous research results with the solar motion principle, meteorological data and the optical properties of materials. The results indicate that optimizing the structural curve of the south roof of the greenhouse improves both internal land utilization and solar capture. After optimization, the internal land utilization rate of the solar greenhouse increased by 42 m2, with a respective 15.2 and 0.78% increase in lighting on the southern roof and ground. The light interception by the back wall of the greenhouse was reduced by 0.67%, while the total light interception increased by 2.22%. The research results identify the optimal shoulder height (0.7 m) and overall height (2 m) for the second-generation solar greenhouse in Liaoshen. The optimal curve functions Y 1 and Y 2 for the south roofs of greenhouses are calculated according to the actual construction requirements. This article verifies the structural safety of the solar greenhouse after renovation and shows that optimizing the shoulder height increases the structural stability and safety of the greenhouse.

Nanomaterials for advanced energy applications: Recent advancements and future trends

Nowadays, one of the most promising and significant challenges for our society is achieving highly efficient energy utilization. To address the upcoming demands in energy applications, which demonstrate considerable potential for future trends, continuous efforts are necessary to develop improved and higher-performing inorganic multifunctional nanomaterials. Multifunctional inorganic nanomaterials have been extensively researched to meet the requirements of various energy applications or to enhance them further. Specific attention is given to inorganic nanomaterials for advanced energy storage, conservation, transmission, and conversion applications, which strongly rely on the optical, mechanical, thermal, catalytic, and electrical properties of energy materials. At the nanometer-scale range, triboelectric, piezoelectric, thermoelectric, electrochromic, and photovoltaic materials have made significant contributions to numerous energy sector applications. Functional inorganic materials possess unique properties, including excellent thermal and electrical conductivity, chemical stability, and a large surface area, which enhance their competitiveness in energy-related applications. Herein, recent research, development, and advances in inorganic multifunctional nanomaterials to enhance their performance are discussed, highlighting how devices combine the functionalities of nanomaterials. In this manner, we aim to provide insights into future applications and elucidate the ongoing research challenges currently facing this field.

Effects of doping with selected rare-earth elements (Eu3+, Dy3+, Eu3+/Dy3+) on the structural characteristics as well as electrical and luminescent properties of K0.5Na0.5NbO3.

The effects of adding Eu3+, Dy3+, and Eu3+/Dy3+ rare-earth elements on the microstructural, optical and electrical properties of lead-free piezoelectric materials based on K0.5Na0.5NbO3 (KNN) were investigated. A series of fine powders were synthesized via a modified Pechini route utilizing citric acid. Relatively large amounts of rare-earth elements were successfully incorporated into the crystal lattice of KNN. A combination of X-ray diffraction, X-ray absorption spectroscopy, energy-dispersive X-ray and scanning electron microscopy were used to characterize the structure and chemical composition of the powders and sinters. XRD patterns indicated the formation of a single-phase orthorhombic structure in the co-doped sinter. X-ray absorption spectroscopy revealed the nominal 3+ valence states of Eu and Dy in KNN ceramic sinters. The Mott model and group symmetry theory were used to discuss the characteristics of Raman spectra obtained for the EuDy:KNN ceramics. The ceramics exhibited good dielectric permittivity (ε≃1300) and low dielectric loss (tan δ=0.03) in the temperature range of 170-240°C. The electrical properties of the ceramics showed that the basic mechanism of conduction and relaxation was thermal activation, and that small polaron hopping was responsible for charge carrying. The Eu3+ and Dy3+ ions displayed characteristic red and orange emissions in sinters when excited with light in the wide ultraviolet spectra range (380-420nm).

Conductive chitosan/polyaniline hydrogel: A gas sensor for room-temperature electrochemical hydrogen sensing

Hydrogen (H2) has been deemed a source of energy for both stationary and mobile applications to contribute to lowering carbon emissions due to its abundance (which can be extracted from various compounds), environmental friendliness, and high energy density. However, H2 gas is highly flammable and has a fast burning rate. Consequently, the need to ensure human safety and environmental preservation necessitates the development of hydrogen sensors that exhibit heightened sensitivity, a reduced detection threshold, and quick response times. Herein, we present the synthesis of a ternary hydrogel composite, chitosan-crosslinked poly(acrylic acid)-based polyaniline hydrogel (Cs-cl-pAA/PANI), which was developed to function as a cathode material in hydrogen sensing applications. The structural and optical properties of ternary cathode materials were evaluated using various analytical techniques, and hydrogen sensing was studied using electrochemical techniques. The electrochemical sensing characteristics of the hydrogel matrix were improved by including polyaniline (PANI) as a result of the overlapping of localised π-electrons in the p-orbitals. The sensitivity of the Cs-cl-pAA/PANI hydrogel was determined to be 48.7845 μA M, with a reaction time of 0.6s, recovery time of 2s, and detection limit of 3.682 μM. The sensor also exhibited outstanding restoration and repeatability.

Effect of carbon quantum dots doping on structural, optical, and antibacterial properties of barium tungstate nanocomposite material

Local bacterial infection remains an increasingly severe threat to human health worldwide, and infection control is still a challenging task. Carbon Quantum Dots (CQSs) and barium tungstate show antibacterial properties. CQDs doped Barium Tungstate (BaWO4) are synthesized by using a hydrothermal route and their optical and antimicrobial activities against the Gram-positive bacteria staphylococcus aureus and optical properties were investigated. The UV–Vis reveals a shift in the bandgap from 3.62 eV to 2.93 eV due to doping of CQDs in BaWO4. The structure of the CQDs/BaWO4 were studied by XRD, which shows CQDs doped BaWO4 samples possess tetragona4 werelite structure with the preferred orientation of (112) identified by XRD at 26° having crystallite size ∼ 31 nm. Nanocomposite BaWO4/CQDs exhibit a spherical-like shape and are composed of Ba, O, W and C according to the design of the experiment. Zeta sizer of CQDs by DLS shows the size of CQDs is 7.65 nm. The FT-IR shows the presence of functional groups in doped material like CC, CO, and COOH bonds which indicate that the C-dots are functionalized with epoxy, carbonyl, hydroxyl, and carboxylic acid groups. Their elemental composition and surface morphology were studied by EDS which shows the percentage variation of CQDs in BaWO4, SEM results show the change in shape of the sample by adding CQDs to BaWO4. The TEM image proves the presence of doped material in the BaWO4. The PL spectra reveals the emission spectra shift towards a higher wavelength and absorption increases. The qualitative analysis shows the antimicrobial activity and enlargement of the inhibition zone and quantitative analysis confirms it.

2D Ti4AlN3 (MAX): An excellent infrared nonlinear absorption material

Two-dimensional (2D) materials have drawn more attention since the discovery of graphene. The exploration of the nonlinear optical (NLO) properties of 2D materials has become more urgent. In this work, Ti4AlN3 nanosheets with a thickness of about 1.7–1.9 nm were prepared using the liquid phase exfoliation (LPE) method, and the open aperture (OA) Z-scan technique was used to explore the broadband nonlinear absorption (NLA) properties of 2D Ti4AlN3 nanosheets at three wavelengths, namely, 355, 532, and 1064 nm. According to the results, 2D Ti4AlN3 nanosheets exhibited excellent optical limiting (OL) behavior in all three bands, especially in the infrared (IR) band. The large two-photon absorption (TPA) coefficient and low OL excitation threshold indicated that Ti4AlN3 had great potential as OL material in the IR band for applications such as optical filters, protection of the human eye, laser protection, etc.

Quantum mechanical analysis of yttrium-stabilized zirconia and alumina: implications for mechanical performance of esthetic crowns

BackgroundYttrium-stabilized zirconia (YSZ) and alumina are the most commonly used dental esthetic crown materials. This study aimed to provide detailed information on the comparison between yttrium-stabilized zirconia (YSZ) and alumina, the two materials most often used for esthetic crowns in dentistry.MethodologyThe ground-state energy of the materials was calculated using the Cambridge Serial Total Energy Package (CASTEP) code, which employs a first-principles method based on density functional theory (DFT). The electronic exchange–correlation energy was evaluated using the generalized gradient approximation (GGA) within the Perdew (Burke) Ernzerhof scheme.ResultsOptimization of the geometries and investigation of the optical properties, dynamic stability, band structures, refractive indices, and mechanical properties of these materials contribute to a holistic understanding of these materials. Geometric optimization of YSZ provides important insights into its dynamic stability based on observations of its crystal structure and polyhedral geometry, which show stable configurations. Alumina exhibits a distinctive charge, kinetic, and potential (CKP) geometry, which contributes to its interesting structural framework and molecular-level stability. The optical properties of alumina were evaluated using pseudo-atomic computations, demonstrating its responsiveness to external stimuli. The refractive indices, reflectance, and dielectric functions indicate that the transmission of light by alumina depends on numerous factors that are essential for the optical performance of alumina as a material for esthetic crowns. The band structures of both the materials were explored, and the band gap of alumina was determined to be 5.853 eV. In addition, the band structure describes electronic transitions that influence the conductivity and optical properties of a material. The stability of alumina can be deduced from its bandgap, an essential property that determines its use as a dental material. Refractive indices are vital optical properties of esthetic crown materials. Therefore, the ability to understand their refractive-index graphs explains their transparency and color distortion through how the material responds to light..The regulated absorption characteristics exhibited by YSZ render it a highly attractive option for the development of esthetic crowns, as it guarantees minimal color distortion.ConclusionThe acceptability of materials for esthetic crowns is strongly determined by mechanical properties such as elastic stiffness constants, Young's modulus, and shear modulus. YSZ is a highly durable material for dental applications, owing to its superior mechanical strength.

Tuning magnetic and optical properties in Mn x Zn1−x PS3 single crystals by the alloying composition

The exploration of two-dimensional (2D) antiferromagnetic (AFM) materials has shown great promise and interest in tuning the magnetic and electronic properties as well as studying magneto-optical effects. The current work investigates the control of magneto-optical interactions in alloyed Mn x Zn1−x PS3 lamellar semiconductor single crystals, with the Mn/Zn ratio regulating the coupling strength. Magnetic susceptibility results show a retention of AFM order followed by a decrease in Néel temperatures down to ∼40% Mn concentration, below which a paramagnetic behavior is observed. Absorption measurements reveal an increase in bandgap energy with higher Zn(II) concentration, and the presence of Mn(II) d-d transition below the absorption edge. DFT + U approach qualitatively explained the origin and the position of the experimentally observed mid band-gap states in pure MnPS3, and corresponding peaks visible in the alloyed systems Mn x Zn1‒x PS3. Accordingly, emission at 1.3 eV in all alloyed compounds results from recombination from a 4T1g Mn(II) excited state to a hybrid p-d state at the valence band. Most significant, temperature-dependent photoluminescence (PL) intensity trends demonstrate strong magneto-optical coupling in compositions with x > 0.65. This study underscores the potential of tailored alloy compositions as a means to control magnetic and optical properties in 2D materials, paving the way for advances in spin-based technologies.

Combining mBJ exchange potential and bootstrap kernel of TDDFT to compute optical spectra of solids

One of the fundamental challenges in calculating the optical properties of crystalline materials is the accurate description of exciton effects so as to make it computationally viable for studying large systems. We combine the modified Becke-Johnson (mBJ) exchange potential and bootstrap kernel (BSK) of time-dependent density functional theory (TDDFT) to compute the imaginary part of the dielectric function of a variety of semiconductors and insulators (Si, GaAs, NiO, TiO2, LiF, LiCl, SrTiO3 and NaMgF3). The results are compared with the experimental data available in the literature. We also compute their dielectric functions using the random phase approximations (RPA) to verify the effect of the BSK method on the optical spectra of these compounds. We conclude that TDDFT+BSK+mBJ calculations can determine the optical spectra of the solids in good agreement with the experimental data (except for small-energy gap materials such as Si and GaAs) with low computational cost, and using a fully ab initio procedure.

Elucidating Solvatochromic Shifts in Two-Dimensional Photocatalysts by Solving the Bethe-Salpeter Equation Coupled with Implicit Solvation Method.

Many studies have focused on tailoring the photophysical properties of two-dimensional (2D) materials for photocatalytic (PC) or photoelectrochemical (PEC) applications. To understand the optical properties of 2D materials in solution, we established a computational method that combined the Bethe-Salpeter equation (BSE) calculations with our GW-GPE method, allowing for GW/BSE-level calculations with implicit solvation described using the generalized Poisson equation (GPE). We applied this method to MoS2, phosphorene (PP), and g-C3N4 and found that when the solvent dielectric increased, it reduced the exciton binding energy and quasiparticle bandgap, resulting in almost no solvatochromic shift in the excitonic peaks of MoS2 and PP, which is consistent with previous experiments. However, our calculations predicted that the solvent dielectric had a significant impact on the excitonic properties of g-C3N4, exhibiting a large solvatochromic shift. We expect that our GW/BSE-GPE method will offer insights into the design of 2D materials for PC and PEC applications.

Fluorescence-enhanced Cs2Ag0.3-xNaxZn0.35In1-yCl6:yM double perovskites for multimodal optical anti-counterfeiting

The excellent optical properties of lead-free halide double perovskites (LHDPs) Cs2AgInCl6 are of great importance in the field of anti-counterfeiting encryption. However, the fluorescence quantum yield of the existing Cs2AgInCl6-based materials is relatively low, and the fluorescence color is monochromatic, making it difficult to use in advanced multi-mode anti-counterfeiting applications. In this study, we synthesized Cs2Ag0.3-xNaxZn0.35In1-yCl6:yM (M = Cr/Bi) series LHDPs using an anti-solvent assisted co-precipitation method, improving the optical properties of Cs2AgInCl6-based materials by optimizing their composition. The fluorescence quantum yield of Zn–Na substituted Cr-doped Cs2Ag0.3-xNaxZn0.35In1-yCl6 LHDPs increased from 1.53 % to 82.57 % on the basis of Cs2AgInCl6. The Zn–Na substituted Bi-doped Cs2Ag0.3-xNaxZn0.35In1-yCl6 LHDPs exhibited dual-wavelength fluorescence emission at 407 and 650 nm, and the relative intensity between the two emission wavelengths changed via a change in the Bi doping amount, resulting in a change in the material's luminescence color. The as-synthesized LHDPs could be applied to multi-mode anti-counterfeiting, optical coding information storage, and art decoration applications.

Nonlinear Optical Properties of 2D Materials and their Applications.

2D materials are a subject of intense research in recent years owing to their exclusive photoelectric properties. With giant nonlinear susceptibility and perfect phase matching, 2D materials have marvelous nonlinear light-matter interactions. The nonlinear optical properties of 2D materials are of great significance to the design and analysis of applied materials and functional devices. Here, the fundamental of nonlinear optics (NLO) for 2D materials is introduced, and the methods for characterizing and measuring second-order and third-order nonlinear susceptibility of 2D materials are reviewed. Furthermore, the theoretical and experimental values of second-order susceptibility χ(2) and third-order susceptibility χ(3) are tabulated. Several applications and possible future research directions of second-harmonic generation (SHG) and third-harmonic generation (THG) for 2D materials are presented.

Photoluminescence Enhancement and Carrier Dynamics of Charged Biexciton in Monolayer WS2 Coupled with Plasmonic Nanocavity

Monolayer two-dimensional transition metal dichalcogenide (TMD)-based materials have become one of the ideal platforms for the study of multibody interactions due to their rich excitonic complexes. The coupling between optical nanocavity and material has become an important means for manipulating the optical properties of materials, but there are few studies on the coupling of nanocavities and the multi-body effect in materials. In this study, we investigate the optical properties of silver nanodisk (Ag ND) arrays covering a monolayer WS2. In the experimental sample, we observed a ~114.3-fold photoluminescence enhancement of charged biexciton in the heterostructure region, as compared to the monolayer WS2 region, a value which is much higher than those for exciton (~2.2-fold) and trion (~16.4-fold), a finding which is attributed to the Fano resonant coupling between monolayer WS2 and the Ag ND. By means of time-resolved spectroscopy, we studied the carrier dynamics in the hybrid system. Our findings reveal that resonant coupling promotes the formation and radiation recombination processes of the charged biexciton, significantly reducing the radiative recombination lifetime by ~15-fold, which is much higher than the measurement in exciton (~2-fold). Our results provide an opportunity to understand the multibody physics of coupling with nanocavities, which could facilitate the application of multi-body excitons in the fields of light-emitting devices and lasers, etc.

Volumetric Modification of Transparent Materials with Two-Color Laser Irradiation: Insight from Numerical Modeling.

Traditionally, single-color laser beams are used for material processing and modifications of optical, mechanical, conductive, and thermal properties of different materials. So far, there are a limited number of studies about the dual-wavelength laser irradiation of materials, which, however, indicate a strong enhancement in laser energy coupling to solid targets. Here, a theoretical study is reported that aimed at exploring the volumetric excitation of fused silica with dual-wavelength (800 nm and 400 nm) ultrashort laser pulses focused on the material's bulk. Numerical simulations are based on Maxwell's equations, accounting for the generation of conduction electrons, their hydrodynamic motion in the laser field, and trapping into an excitonic state. It is shown that, by properly choosing the energies of the two laser harmonics successively coupling with the material, it is possible to strongly enhance the laser energy absorption as compared to the pulses of a single wavelength with the same total energy. Laser energy absorption strongly depends on the sequence of applied wavelengths, so that the shorter wavelength pre-irradiation can yield a dramatic effect on laser excitation by the following longer-wavelength pulse. The predictions of this study can open a new route for enhancing and controlling the highly localized absorption of laser energy inside transparent materials for optoelectronic and photonic applications.