Optical Absorption Coefficient Research Articles

Influence of Hot Carrier Cooling and Band‐Filling Effect on Linewidth of Perovskite Microlasers

AbstractIn semiconductor‐based microlasers, the generated excited carriers can affect both the optical absorption coefficient and refractive index, influencing the lasing behavior and device performance. In this study, the lasing behavior of individual MAPbBr3 microrods pumped by femtosecond laser pulses is investigated using an ultrafast optical Kerr gating technique. By analyzing the spectral and temporal evolution of the lasing behavior, it is found that the band‐filling (BF) effect can cause a significant change in the refractive index of the material, which results in an unfavorable red‐shift and broadening of the resonant modes, deteriorating the laser linewidth and quality factor. The hot carrier cooling process can provide a buffer for alteration of the energy level occupation state, resulting in a small transient refractive index change and slight red‐shift. These results offer insights into the lasing behavior driven by photogenerated carrier dynamics and provide an optimization strategy for semiconductor‐based microlasers.

Exploring the influence of the contact resistance on perovskite phototransistors

Organic–inorganic hybrid perovskites are widely used in photodetection owing to their high optical absorption coefficients. A variety of research has been conducted on perovskite phototransistors and their optoelectronic properties, but the exploration of the influence of contact resistance remains limited. In this work, we employed the transmission-line method to separate the contact resistance Rc × W (ranging from 4.81 × 104 to 4.77 × 103 Ω cm) and the channel resistance Rch × W (ranging from 1.93 × 104 to 1.16 × 104 Ω cm) of (PEA)2SnI4 perovskite phototransistors at different light intensities (520 nm, ranging from 0 to 2550 μW/cm2). Further analysis reveals that illumination-induced accumulation of charge carriers at the metal/semiconductor interface reduces the Schottky barrier. Approximately 90% of the observed increase in photocurrent can be attributed to the reduction in the contact resistance. Our finding underscores the crucial role of charge injection in influencing perovskite-based phototransistors.

A holistic approach of strain-induced and spin-orbit coupling governed structural, optical, electrical and phonon properties of Janus MoSSe heterostructure via DFT theory

Abstract Janus monolayer MoSSe heterostructures, in two-dimensional materials, have superior electronic, optical, and phonon properties. Based on these characteristics, we evaluated the effects of biaxial compressive and tensile strains ranges from -6% to +6% on the structural, optical, electronic, and phonon properties of two-dimensional MoSSe heterostructures employing first-principles based density functional theory (DFT) calculations. At K-point, MoSSe possesses a direct band gap of 1.665 eV, making it a semiconductor. Yet, applying tensile strain, we observed that the bandgap of MoSSe has declined. On the other hand, the bandgaps of MoSSe increased due to the compressive strains. From the phonon properties, it is clear that the stability of the monolayer MoSSe is observed in the case of tensile strains while structural stability was lost due to compressive strains. Compared to two other monolayers (MoS2, MoSe2), the MoSSe heterostructure shown an elevated optical absorption coefficient in the visible light band. The dielectric spectra and optical absorptions peaks shift to the stronger photon energies due to increased compressive strain; in contrast, if tensile strain is added, the highest points shift to the lower photon energies. This suggested that the spin-orbit coupling (SOC) in MoSSe heterostructures can be enhanced under strain, which has implications for spintronics. The effect of strain can be used to tailor the phonon behaviors of MoSSe, which can be useful for controlling the material's mechanical and thermal characteristics. The versatility of the electronic and optical properties of the material under strain can be harnessed to design novel devices such as strain sensors, optoelectronic modulators, and detectors.

Effect of metal (Cr, Sr, Ag, Cu) doping on the performance of lead-free RbSnI3 based perovskite solar cells: A theoretical approach

Perovskite solar cells based on lead have witnessed unprecedented growth over the past decade, achieving an impressive power conversion efficiency (PCE) of 26.1%. However, lead toxicity remains a concern for commercialization. In order to resolve the matter, scientists have been investigating alternative materials; in this context, rubidium-based lead-free perovskites like RbSnI3 may be a promising alternative because it has a high optical conductivity and absorption coefficient. Density Functional Theory (DFT)-based first-principles studies are used in this work to examine the effect of metal doping (specifically Cr, Sr, Ag, and Cu) on the optoelectronic and structural characteristics of orthorhombic RbSnI3 perovskite. In addition, we conducted a comprehensive study to investigate the impact of metal doping on the formation energy, structural stability, and HOMO–LUMO energy levels of RbSnI3 perovskite. Introducing transition metal cations (Cr2+, Ag+, and Cu+) at the Rb site results in a flat band in the conduction band region, transforming the RbSnI3’s indirect band gap into a direct one and significantly affecting the optoelectronic properties. The DFT results are then integrated into the Solar Cell Capacitance Simulator (SCAPS-1D) to estimate the effectiveness of the modeled device. The Cu-doped RbSnI3 device exhibits the highest PCE of 20.2%. Furthermore, Ag and Cu doping in RbSnI3 increases bond length, which reduces exciton binding energy and helps with charge carrier generation.

Exploring the microscopic effects of surrounding matrices (HfO2 and SiO2) on CdSe/ZnS and ZnS/CdSe cylindrical core/shell quantum dot for microelectronic transport applications

The primary goal of this study is to comprehensively describe the physical impact of surrounding dielectrix oxides on the electronic and optical properties of a confined electron within CdSe/ZnS and ZnS/CdSe cylindrical core/shell quantum dot (CCSQD). The effective mass approximation and the compact density matrix approach have been employed to compute the energy eigenvalues as well as the optical absorption coefficients (OACs) and the refractive index changes (RICs). Our calculations revealed that the presence of enveloping oxides acts as an additional confinement tool altering the electron energy spectrum. The ZnS/CdSe CCSQD exhibited more pronounced response and the exploitation of the local electric factor can effectively enhance the optical nonlinearity of OACs and RICs. We demonstrated that confined electrons within the ZnS/CdSe CCSQD are subjected to an intense interaction at the microscopic scale with the host medium. In addition, saturation effects in the nonlinear computed coefficients have been meticulously analyzed in terms of size and dielectric surroundings. Our findings demonstrated that electronic band edge states are heavily impacted by the sharp dielectric mismatch occurring at QD/matrix interface which could be exploited for the creation of novel optoelectronic devices in the future.

Comparative first principles investigation on the structural, optoelectronic and vibrational properties of strain-engineered graphene-like AlC3, BC3 and C3N monolayers

Three cardinal two-dimensional semiconductors viz., AlC3, BC3 and C3N, closely resembling the graphene structure, are intriguing contenders for emerging optoelectronic and thermomechanical applications. Starting from a critical stability analysis, this density functional theory study delves into a quantitative assessment of structural, mechanical, electronic, optical, vibrational and thermodynamical properties of these monolayers as a function of biaxial strain (ε) in a sublinear regime (−2%⩽ε⩽4%) of elastic deformation. The structures with cohesive energies slightly smaller than graphene, manifest exceptional mechanical stiffness, flexibility and breaking stress. The mechanical parameters have been deployed to further cultivate acoustic attributes and thermal conductivity. The hexagonal structures with mixed ionic-covalent molecular bonds have indirect electronic band-gap and work-function acutely sensitive to ε . Dispersions of optical dielectric function, energy loss, refractive index, extinction coefficient, reflectivity, absorption coefficient and conductivity are deciphered in the UV–Vis–NIR regime against strain, where particular frequency bands featuring high polarization, dissipation, absorbance or reflectance are identified. Phonon band-structure and density of states testify dynamic stability in the ground state for all systems except the compressed ones. A comprehensive group theoretical analysis is performed to cultivate rotational; infrared and Raman-active modes, and the nature of molecular vibrations is delineated. The red-shifting of phonon bands and E2g/A1g Raman peaks with increasing ε , associates estimation of Grüneisen parameter. Finally, strain-induced alterations of thermodynamic quantities such as entropy, enthalpy, free energy, heat capacity and Debye temperature are studied, followed by a molecular dynamics-based stability assessment under canonical ensemble.

Linearization and characterization of the Wemple – DiDomenico model of ZnO/Ni/ZnO tri-layer thin films prepared by ALD and DC magnetron sputtering

Our present work is devoted to analyzing the influence of Ni on the optical properties of ZnO thin films deposited on glass and Si (100) substrates, with the use of ALD for ZnO deposition and DC magnetron sputtering for Ni interlayer deposition. The compositions as well as the crystalline structure of various multilayer thicknesses of Ni (10, 30, 50, and 70 nm), that sandwiched between ZnO Films (70 nm), before being optically characterized, were carried out by the X-ray diffraction (XRD). Based on the XRD results, the crystallite size was increased with the increase of the Ni interlayer concentration. Additionally, the material densities for both ZnO and Ni show the expected close-to-bulk values in all formations, where the large cavities between atoms, on the films make the dislocation density become smaller and the surface roughness values decrease as well, with the increase of Ni interlayer concentration. Different optical properties were observed for different Ni content. The optical absorption coefficient (α), refractive index (n), and extinction coefficient (k) have been deduced from the transmission T(λ) and absorption measurements A(λ). The optical energy gap Egoptare estimated from Tauc΄s extrapolation procedure and the Kubelka-Munk approach. The static refractive index (no), the oscillator energy (Eo), and the dispersion energy (Ed) are calculated using the Wemple-DiDomenico (WDD) theoretical model. Analysis of third-order nonlinear optical properties in crystalline ZnO/Ni/ZnO are being detailed. These promising results imply that the high-quality films produced by ALD, show how the insertion of Ni could enhance the quality of the optical properties of ZnO films.

A DFT Investigation for structural, electronic, optical, and elastic properties of inorganic Oxide perovskites CsXO3 (X = Ti, Mn, Cu) for photosensitive applications

The investigation of inorganic oxide perovskites, specifically CsXO3 (X = Ti, Mn, Cu), has been carried out utilizing density functional theory (DFT) to gain deeper insights into their structural, electronic, optical, and elastic attributes. The calculated band gaps for CsTiO3, CsMnO3 and CsCuO3 are determined to be 1.68eV, 3.26eV, and 4.62eV, respectively, while the lattice parameters are measured at 4.098Å, 3.987Å, and 4.059Å. Our findings indicate that CsMnO3 and CsCuO3 possess moderate-sized, indirect band gaps, showcasing potential for enhanced conductivity. And CsTiO3 shows direct band gap. Additionally, CsTiO3 and CsCuO3 exhibit ductile and anisotropic behavior, as evidenced by both Poisson's ratio and the anisotropic factor. And CsMnO3 shows brittle nature. The anisotropic factors are 2.14 for CsTiO3, 1.99 for CsMnO3, and 1.89 for CsCuO3, whereas the Poisson's ratios are measured at 0.45, 0.34, and 0.49, respectively. Notably, CsTiO3 demonstrates significant photovoltaic activity within the visible spectrum, accompanied by a high optical conductivity and absorption coefficient, positioning it as a promising material for solar cell applications. The favorable attributes of CsTiO3 suggest its potential suitability for integration in optical and electronic devices.

Optical properties of spherical quantum dot using screened Kratzer potential

Here we investigate the optical properties of a spherical quantum dot using the screened Kratzer potential. The density matrix formalism is employed to study refractive index changes, along with linear and nonlinear optical absorption coefficients. To this effect, the radial Schrödinger equation is solved using the Nikiforov-Uvarov functional analysis method, resulting in analytical expressions for the energy eigenvalues and the associated eigen functions. Effects of dot size, potential parameters, and screening length on these properties are analyzed in detail for a GaAs quantum dot. The obtained results reveal that the optical response of the system is highly sensitive to the dot size and potential parameters, and thus it can be tuned accordingly. The impact of external magnetic and Aharonov-Bohm flux fields on the optical properties of the GaAs quantum dot is also discussed. The findings of this study may provide useful insights in design and optimization of quantum dot-based optoelectronic devices.

Comprehensive performance analysis of perovskite solar cells based on different crystalline structures of MAPbI3

Perovskite solar cells (PSCs) have shown high optical absorption and consequently provide high conversion efficiency with stable performance. In our work, CH3NH3PbI3 (MAPbI3) as an absorber layer is analyzed for different crystalline structures. Cubic, tetragonal, and orthorhombic phases of perovskite material are investigated to check the impact of the crystalline structure on the solar cell performance. Both density of states and band structure are studied using Quantum-ESPRESSO package depending on density functional theory. Then, all relevant parameters were employed in SCAPS software and comprehensive study was done for examining the effect of the crystalline structure of perovskite layer on the solar cell performance. In-depth, analyses were conducted to evaluate key parameters, including open circuit voltage (Voc), short circuit current (Isc), fill factor (FF), and power conversion efficiency (PCE) considering the variations of perovskite layer thickness and bulk defect densities. The obtained results indicate that cells with cubic MAPbI3, which shows a notably higher bandgap of 1.7 eV and an enhanced optical absorption coefficient, especially in the higher wavelength range (around 105 cm−1), show better performance for almost all three scenarios. Cubic MAPbI3 cells achieve relatively higher peak efficiency of 26% when the absorber layer thickness is almost 900 nm. The investigation into absorber bulk defect densities reveals the critical role of defect levels in PSC performance. Adjusting defect levels from 1014 cm−3 to 1018 cm−3 results in deteriorating trends in Voc, Jsc, FF, and PCE. Jsc remains stable until a defect level of 1017 cm−3, highlighting a threshold where defects begin to impact charge carrier generation and separation. Doping effect has been studied, PCE remains stable until a critical doping level of 1016 cm−3 after which it drops significantly which indicates that doping is cautioned against due to its adverse effects on material and carrier transport. This finding holds significant promise for experimental solar cell fabrication, as it suggests that cubic MAPbI3’s superior bandgap and enhanced optical absorption could lead to more efficient and robust photovoltaic devices in real-world applications.

Multiphotonic Ablation and Electro-Capacitive Effects Exhibited by Candida albicans Biofilms

This work reports the modification in the homogeneity of ablation effects with the assistance of nonlinear optical phenomena exhibited by C. albicans ATCC 10231, forming a biofilm. Equivalent optical energies with different levels of intensity were irradiated in comparative samples, and significant changes were observed. Nanosecond pulses provided by an Nd:YAG laser system at a 532 nm wavelength in a single-beam experiment were employed to explore the photodamage and the nonlinear optical transmittance. A nonlinear optical absorption coefficient −2 × 10−6 cm/W was measured in the samples studied. It is reported that multiphotonic interactions can promote more symmetric optical damage derived by faster changes in the evolution of fractional photoenergy transference. The electrochemical response of the sample was studied to further investigate the electronic dynamics dependent on electrical frequency, and an electro-capacitive behavior in the sample was identified. Fractional differential calculations were proposed to describe the thermal transport induced by nanosecond pulses in the fungi media. These results highlight the nonlinear optical effects to be considered as a base for developing photothermally activated phototechnology and high-precision photodamage in biological systems.

Syntheses, Crystal Structures, and Electronic Structures of Quaternary Group IV-Selenide Semiconductors.

Early transition-metal chalcogenides have garnered recent attention for their optoelectronic properties for solar energy conversion. Herein, the first Zr-/Hf-chalcogenides with a main group cation, Ba9Hf3Sn2Se19 (1) and Ba8Zr2SnSe13(Se2) (2), have been synthesized. The structure of 1 is formed from isolated SnSe44- tetrahedra and distorted HfSe6 octahedra. The latter condense via face-sharing trimeric motifs that are further vertex-bridged into chains of 1∞[Hf(1)2Hf(2)Se11]10-. The structure of 2 is comprised of SnSe44- tetrahedra, Se22- dimers, and face-sharing dimers of distorted ZrSe6 octahedra. These represent the first reported examples of Hf-/Zr-chalcogenides exhibiting face-sharing octahedra with relatively short Hf-Hf and Zr-Zr distances. Their preparation in high purity is inhibited by their low thermodynamic stability, with calculations showing small calculated ΔUdec values of +7 and +9 meV atom-1 for 1 and 2, respectively. Diffuse reflectance measurements confirm the semiconducting nature of 1 with an indirect band gap of ∼1.4(1) eV. Electronic structure calculations show that the band gap absorptions arise from transitions between predominantly Se-4p valence bands and mixed Hf-5d/Sn-5p or Zr-4d/Sn-5p conduction bands. Optical absorption coefficients were calculated to be more than ∼105 cm-1 at greater than 1.8 eV. Thus, promising optical properties are demonstrated for solar energy conversion within these synthetically challenging chemical systems.

Al2O3/SnC heterostructure: Physical properties, regulation effect and device design

Two van der Waals (vdW) heterostructures between Al2O3 and SnC monolayers are constructed by the Generalised Lattice Matching (GLM) method. We calculate the elastic constants of monolayers and heterostructure and find that the heterostructures show larger Young’s modulus (220−234) N/m compared with Al2O3 (SnC), the reasonable Poisson’s ratio is about 0.3 and gravity-induced bending is the order of 104, which is comparable to graphene. The electronic properties, optical absorption coefficient and transmission properties of the heterostructure also have been investigated. Some important discoveries can be obtained: The Al2O3/SnC heterostructure shows an indirect bandgap (Eg) semiconductor with 1.70 eV and type II band arrangement when the ferroelectric polarization of Al2O3 points to SnC. While the polarization direction of Al2O3 is opposite, the Eg is zero. The physical properties are manipulated by some conditions (strain and electric field), leading to transitioning between Type II and I semiconductors, semiconductors and metal can be experienced. Moreover, the heterostructures prefer the higher light adsorption coefficient (105 cm−1) compared to monolayers. The transport properties of the Al2O3/SnC linked by two silicene electrodes show an excellent tunnel electroresistance (TER) effect with 108, moreover, the negative differential resistance (NDR) effect and switching effect also can be observed.

Effect of strain on the electronic structure and optical spectra of two-dimensional monolayer GaN

The effect of compressive strain and tensile strain on the band structure and optical spectra of two-dimensional monolayer GaN has been investigated. Computations were performed within density functional-theory. The results show that tensile two-dimensional monolayer-GaN undergoes an indirect-to-direct transition, which makes the material suitable for light-emitting and laser diodes. The material of interest is found to exhibit different optical properties dependent on the strain. Besides, the absorption band becomes wider and the optical absorption coefficient is reduced negligibly by strain, making two-dimensional-GaN a good candidate for application in photovoltaics and flexible optoelectronics.

Hydrostatic pressure and temperature effects on nonlinear optical properties in harmonic-Gaussian asymmetric double quantum wells

The paper examines the linear and non-linear optical characteristics of an electron in harmonic Gaussian asymmetrical double quantum wells, taking into account thermodynamic variables such as temperature and hydrostatic pressure. Numerical calculations by considering the effective mass and parabolic band approximation are performed. The electron contained within an asymmetric double well generated by the sum of a parabolic and Gaussian potential has its eigenvalues and eigenfunctions determined using the diagonalization approach. For nonlinear optical coefficients, the density matrix expansion is used. Wavefunctions and energy levels vary as an effect of the applied fields. In harmonic Gaussian asymmetrical double quantum wells, the total optical absorption coefficient (TOAC), the relative refractive index changes (RRIC), and second harmonic generation (SHG) have all been theoretically investigated. The magnitude and position of the resonant peaks are significantly influenced by the hydrostatic pressure and temperature effects. With controllable coupling and externally applied hydrostatic pressure and temperature, the potential model presented in this study can be used to simulate and manipulate the optical and electronic properties of the asymmetric double-quantum heterostructures, such as double quantum dots and wells.

Central-cell corrections for hydrogenic, silicon (Si), selenium (Se), sulfur (S), and germanium (Ge) donor impurities and pressure–temperature effects on the optical properties of the GaAs/GaAlAs multi-layer quantum disk

GaAs/GaAlAs quantum dots can be doped with various impurities to modify their optoelectronic properties. Common impurities used for doping include: Hydrogenic impurity (HI), Silicon (Si), Selenium (Se), Germanium (Ge), and Sulfur (S) are common n-type dopant in GaAs-based materials. This work has investigated the effects of temperature and pressure on the refractive index changes (RICs) and optical absorption coefficients (OACs) in the multi-layer quantum disk, accounting for central cell correction. We have used the finite element method to calculate the eigenvalues and their corresponding wave-functions. These values are utilized in the computation of the OACs and RICs. Our outcomes can be summarized as follows: (i) The applied pressure induces a red-shift of the OACs peaks, and their magnitude is reduced. Similarly, temperature causes a blue-shift of the OACs peaks, and their magnitude is enhanced. (ii) The presence and type of impurity lead to significant changes in both OACs and RICs.

A Novel Approach to Assessing Light Extinction with Decade-Long Observations of Chemical and Optical Properties in Seoul, South Korea

A Novel Approach to Assessing Light Extinction with Decade-Long Observations of Chemical and Optical Properties in Seoul, South Korea

Te-vacancy defect triggering photocatalytic overall water splitting for MoTe2/GeN Z-scheme heterostructure

Developing proper semiconductor photocatalysts is urgently needed to solve energy and environmental crises. Especially, photocatalysts for water splitting with a Z-scheme mechanism are desirable materials. Herein, a two-dimensional VTe-MoTe2/GeN heterostructure (VTe-HS), including single Te vacancy, is theoretically proved to function as a direct Z-scheme photocatalyst with the wide light-harvesting range, the effective spatial separation for carriers, and the high catalytic activity for water splitting. An enhanced optical absorption coefficient of 105 cm−1 is observed and the absorption edge (∼1.0 eV) is red-shifted into the infrared light region. Separating photogenerated electron–hole pairs enhances the photocatalytic efficiency due to the staggered band alignment. Interlayer charge migration of about 0.154 electrons induces an intrinsic built-in electric field in the heterostructure, allowing forming the Z-scheme mechanism with a reduction potential of –4.01 eV and an oxidation potential of –7.13 eV. Gibbs free energies confirm that water redox reactions can proceed spontaneously under sunshine. Moreover, the Heyrovsky reaction is kinetically more favorable than the Tafel reaction because of a little energy barrier (0.071 eV). These features show that the VTe-HS is a desirable water-splitting photocatalyst, providing a valuable clue to constructing high-efficiency photocatalysts.

Computational predictions of optoelectronic energy materials Cs2SiBr6 Cs2GeBr6 & Cs2SnBr6 for phenomenal photovoltaic applications; a first principles study

Exploring prospective materials for energy storage and production is one of the largest confrontation of the century. Solar optoelectronic energy is one of the utmost exceptional renewable resources now a days, due to their small Environmental impact and wide availability. The perovskite type double halides are promising materials for optoelectronic and solar applications. In this article, the optoelectronic characteristics of newly perovskite double halides Cs2SiBr6 Cs2GeBr6 and Cs2SnBr6 are addressed. The calculated band gaps 2.70 eV (Cs2SiBr6), 1.80 eV (Cs2GeBr6), 2.90 eV (Cs2SnBr6) with raising performance for optoelectronic applications. The optical properties are explored by large dielectric constants, high optical absorption coefficients, small optical loss etc. Moreover, the mechanical properties for the studied materials have been performed to confirm the mechanical stability, comactability and reliability of the materials for photovoltaic applications. The thermodynamic and vibrational stability and compatibility has been verified due to negative values of enthalpy, cohesive energies and no soft phonon mode of vibrations. These optoelectronic energy related calculations confirmed that the perovskites type double halides may Cs2SiBr6, Cs2GeBr6 and Cs2SnBr6 may be novel, stimulating potential materials and can be synthesized experimentally for next generation photovoltaic devices and related applications.

Moving Beyond Simulation: Data-Driven Quantitative Photoacoustic Imaging Using Tissue-Mimicking Phantoms.

Accurate measurement of optical absorption coefficients from photoacoustic imaging (PAI) data would enable direct mapping of molecular concentrations, providing vital clinical insight. The ill-posed nature of the problem of absorption coefficient recovery has prohibited PAI from achieving this goal in living systems due to the domain gap between simulation and experiment. To bridge this gap, we introduce a collection of experimentally well-characterised imaging phantoms and their digital twins. This first-of-a-kind phantom data set enables supervised training of a U-Net on experimental data for pixel-wise estimation of absorption coefficients. We show that training on simulated data results in artefacts and biases in the estimates, reinforcing the existence of a domain gap between simulation and experiment. Training on experimentally acquired data, however, yielded more accurate and robust estimates of optical absorption coefficients. We compare the results to fluence correction with a Monte Carlo model from reference optical properties of the materials, which yields a quantification error of approximately 20%. Application of the trained U-Nets to a blood flow phantom demonstrated spectral biases when training on simulated data, while application to a mouse model highlighted the ability of both learning-based approaches to recover the depth-dependent loss of signal intensity. We demonstrate that training on experimental phantoms can restore the correlation of signal amplitudes measured in depth. While the absolute quantification error remains high and further improvements are needed, our results highlight the promise of deep learning to advance quantitative PAI.