Complex Dielectric Function Research Articles

Impact of oxygen vacancies on the structural, electronic, and optical properties of Cu<i>2</i>O and nitrogen-doped Cu<sub>2</sub>O for optoelectronic applications: a first-principles study

This study utilizes Density Functional Theory (DFT) within the Quantum ESPRESSO framework to explore the effects of oxygen vacancies and nitrogen doping on the electronic structure and optical properties of cuprous oxide (Cu2O). Pristine Cu2O, an intrinsic p-type semiconductor, typically exhibits a direct band gap. Introducing an oxygen vacancy in the absence of a dopant broadens the band structure, leading to both direct and indirect band gap characteristics. In contrast, nitrogen doping transforms the band gap into a direct one, significantly reducing it from 1.97 eV to 1.09 eV, which deviates from previous findings due to potential variations in the initial state of the Cu2O host crystal. Furthermore, spin-polarization effects indicate spin-dependent behaviour within the material. The study also examines the absorption properties of pristine, defective, and nitrogen-doped Cu2O systems using the complex dielectric function. The results show distinct absorption peaks and transitions, with nitrogen-doped Cu2O exhibiting strong absorption in the visible light range, underscoring its potential for solar cell applications.

Enhancing thermoelectric and radiation shielding performance of novel LaFe0.8Mn0.2Sb12 skutterudites for energy applications

We explore the structural, optoelectronic, and thermoelectric properties of LaFe0.8Mn0.2Sb12 skutterudites using first-principles computations and semi-classical Boltzmann Transport equations. These materials are classified as semiconductors exhibiting band gaps of 0.55 eV and 1.8 eV for spin-up and down polarizations. Valence band maxima (VBM) and conduction band minima (CBM) lie on the gamma points, indicating direct band gaps for both spin channels. The band structure, density of states, and optical characteristics reveal that the material is a semiconductor. The optical reflectivity and complex dielectric function were calculated for a wide range of photon radiation to understand these compounds' optical properties. The transport parameters were investigated using electrical conductivity, thermal conductivity, the Seebeck coefficient, the power factor, the heat capacity, and the figure of merit determined using the Boltztrap code. The LaFe0.8Mn0.2Sb12 has a Seebeck coefficient of 5.77×10−6 V/K (Up), whereas the down channel has a 4.2×10−6 V/K. The highest figure of merit is 0.99, and as a result, the theoretical findings provide a robust foundation for upcoming experimental research. In this study, utilize the Phy-X program to evaluate the radiation shielding capabilities of LaFe0.8Mn0.2Sb12, focusing on critical parameters like mass attenuation coefficients (γmac) and half-value layers (γhvl), essential for optimizing protection against hazardous ionizing radiation. Computational study of energy-renewable and thermoelectric properties enables experimenters to investigate fresh applications for predicting photovoltaic materials with atomic-level accuracy.

Uniaxial Molecular Alignment in Thin Films Composed of Discrete NDI‐T2 Oligomers Investigated by Variable‐Angle Spectroscopic and Imaging Ellipsometry

The understanding of the optical characteristics and the influence of thermally induced crystallization is vital to evaluate newly synthesized organic semiconductors for their potential applications. Variable‐angle spectroscopic ellipsometry (VASE) is employed to determine the complex dielectric function of two recently developed discrete oligomers based on naphthalene diimide (NDI) and bithiophene (T2), applying an anisotropic optical model. It is shown that the as‐cast films are optically near‐isotropic, while the annealed films exhibit pronounced anisotropies with respect to the orientation of the π−π* transition. Differences between the two distinct molecules are observed and discussed. The degree of optical anisotropy is quantified using the average molecular orientation angle φ, associated with the orientation of the π−π* transition dipole, and the related orientation order parameter S. The molecules are shown to form crystallites of several microns in size upon annealing. Imaging ellipsometry is thus additionally employed to study their optical anisotropy on a microscopic scale, and the agreement with results from macroscopic measurements is evaluated.

The broad-spectrum biocide triclosan trigonal crystal: Experimental and DFT-calculated structural, electronic and optical properties

Triclosan, a member of the broad-spectrum biocide class, has seen widespread usage in various household and healthcare-related products worldwide over the past 35 years. However, its extensive use has raised concerns regarding health and environmental impacts. Notably, there is a notable gap in our understanding of the solid-state properties of triclosan, encompassing both experimental aspects, such as optical absorption, and theoretical insights. Expanding upon the established trigonal crystal structure of triclosan, this study employs experimental techniques including X-ray and photoacoustic-based optical absorption, alongside density functional theory (DFT) calculations, to elucidate its structural, electronic, and optical characteristics. Employing the generalized gradient approximation (GGA) DFT exchange-correlation functional and accounting for dispersion effects, optimal lattice parameters were determined with small deviations from experimental measurements (<∼2.2%). The calculations predict that the triclosan trigonal crystal has very close direct band gaps of about 3.44 eV, almost identical to the value of 3.45 eV derived from photoacoustic optical absorption measurements. Analysis of the calculated optical absorption and complex dielectric function underscores the optical isotropy of solid state triclosan. Furthermore, effective mass computations, in conjunction with the band gap results, suggest that triclosan displays electronic characteristics akin to those of a wide direct gap semiconductor.

Optical properties of 4H-SiC and 6H-SiC from infrared to vacuum ultraviolet spectral range ellipsometry (0.05–8.5 eV)

Complex dielectric function (ɛ = ɛ1 + iɛ2) spectra are obtained from reflection mode spectroscopic ellipsometry and unpolarized transmittance measurements for 4H and 6H stacking sequence silicon carbide (SiC) nitrogen-doped single crystals from the infrared (IR) to vacuum ultraviolet (VUV) spectral range. A single parametric model describing ɛ predominately for the ordinary directions is developed over the 0.05–8.5 eV spectral range from analysis of (0001)-oriented back side roughened 4H-SiC and 6H-SiC single crystals with some contribution from the extraordinary direction of 6H-SiC in the IR region. Indirect bandgaps for 4H-SiC and 6H-SiC are found to be 3.30 and 3.03 eV, respectively, and the corresponding direct optical gaps are at 4.46 and 4.42 eV. A model describing the optical response in the IR spectral range is created using a Drude expression and either transverse optical (TO) and longitudinal optical (LO) (TOLO) or Lorentz oscillator models. Free carrier concentration (N) is optically measured to be 3.7 × 1018 and 3.3 × 1018 cm−3 using TOLO and Lorentz oscillator models, respectively, and the corresponding carrier mobility (μ) is 34 and 39 cm2/V s for 4H-SiC. Under the same assumption for 6H-SiC, N is measured to 8 × 1018 cm−3 using either TOLO or Lorentz oscillator models and μ is 9 and 10 cm2/V s using the TOLO and Lorentz oscillator models, respectively, in the ordinary direction and 5 cm2/V s in the extraordinary direction using either model. For 4H-SiC, using the TOLO oscillator model, TO and LO phonon modes are measured at 797.7 and 992.1 cm−1, respectively, and corresponding modes are found at same locations using the Lorentz oscillator model. In 6H-SiC, using the TOLO model, TO modes in ordinary and extraordinary directions are found at 797.7 and 789.7 cm−1, and corresponding modes are at 796.9 and 788.9 cm−1 using the Lorentz oscillator model. The LO modes using the TOLO model are found at 992 and 984 cm−1 in the ordinary and extraordinary directions, respectively, and the same modes in the corresponding direction using the Lorentz oscillator model are located at 975.9 and 967.9 cm−1.

A zero-dimensional 1-butylpiperazine-cadmium(II) hybrid material: Synthesis, structural analysis, and DFT studies

This study reports the synthesis and characterization of an organoammonium-cadmium(II) hybrid material, (BPH₂)₂[Cd₂Cl₈] (BP = 1-butylpiperazine), using a combination of experimental and theoretical techniques. Single-crystal X-ray diffraction shows a centrosymmetric crystal structure in the P1¯ space group, featuring a zero-dimensional (0D) arrangement where binuclear [Cd₂Cl₈]⁴⁻ anions and (C₈H₂₀N₂⁺) cations are linked by N—H···Cl and C—H···Cl hydrogen bonds. Hirshfeld surface analysis further elucidates these intermolecular noncovalent interactions, highlighting the dominant role of H···Cl contacts in the molecular packing. The crystal morphology is further investigated via the Bravais-Friedel-Donnay-Harker (BFDH) model. Infrared (IR) spectroscopic analysis was conducted to identify vibrational modes, confirm structure, and elucidate bonding features. Additionally, Experimental UV–visible study indicates an optical band gap energy of 4.75 eV, and density functional theory (DFT) calculations corroborate these findings, predicting a direct band gap of 4.45 eV. Moreover, theoretical calculations, including the complex dielectric function, band structure, and total density of states (DOS), were performed to explore the electrical and optical properties. Finally, the chemical reactivity was evaluated using conceptual-DFT descriptors at the B3LYP/SDD/aug-cc-pVTZ level of theory.

Explored the potential of Rb2SeX6 (X=Cl, Br) double perovskites for energy harvesting devices: A DFT study

In this study, we employed Density Functional Theory (DFT) to comprehensively analyze the structural, mechanical, electronic, optical, and transport characteristics of Rb2SeX6 (X=Cl, Br) double perovskite halides. Our investigation aimed to assess the stability and suitability of these materials for energy harvesting devices. To evaluate material stability, we performed optimization and mechanical calculations. The computed bulk modulus indicated that the Rb2SeX6 (X=Cl, Br) compounds possess mechanical stability. Nevertheless, both compounds satisfied stability requirements for cubic structures, ensuring their potential utility. Using the modified Beck-Johnson approximation, we determined the indirect electronic band gaps to be within the range of 2.15 eV to 2.61 eV. These values indicate that the indirect band gaps of Rb2SeX6 (X=Cl, Br) compounds fall within the visible region due to the strong orbital coupling of the cations. Notably, the conduction band minimum mainly consists of Se-4p elements, while the valence band maximum predominantly comprises X-3p elements. Furthermore, the replacement of halogen atoms significantly influences the optical characteristics of the double perovskites. We observed that the complex dielectric function advocates the maximum electron transition and absorption efficiency when photon energy (eV) subjected on the Rb2SeX6 (X=Cl, Br) compounds. Further, considered the transport properties against temperature, chemical potential, and carriers’ concentrations. These findings emphasize the potential of Rb2SeX6 (X=Cl, Br) compounds double perovskites for energy harvesting applications. In conclusion, our study highlights the favorable properties and stability of Rb2SeX6 (X=Cl, Br) double perovskites, as revealed through DFT analysis. These materials exhibit desirable electronic and optical characteristics, making them promising candidates for energy harvesting devices.

Universal Ensemble-Embedding Graph Neural Network for Direct Prediction of Optical Spectra from Crystal Structures.

Optical properties in solids, such as refractive index and absorption, hold vast applications ranging from solar panels to sensors, photodetectors, and transparent displays. However, first-principles computation of optical properties from crystal structures is a complex task due to the high convergence criteria and computational cost. Recent progress in machine learning shows promise in predicting material properties, yet predicting optical properties from crystal structures remains challenging due to the lack of efficient atomic embeddings. Here, Graph Neural Network for Optical spectra prediction (GNNOpt) is introduced, an equivariant graph-neural-network architecture featuring universal embedding with automatic optimization. This enables high-quality optical predictions with a dataset of only 944 materials. GNNOpt predicts all optical properties based on the Kramers-Krönig relations, including absorption coefficient, complex dielectric function, complex refractive index, and reflectance. The trained model is applied to screen photovoltaic materials based on spectroscopic limited maximum efficiency and search for quantum materials based on quantum weight. First-principles calculations validate the efficacy of the GNNOpt model, demonstrating excellent agreement in predicting the optical spectra of unseen materials. The discovery of new quantum materials with high predicted quantum weight, such as SiOs, which host exotic quasiparticles with multifold nontrivial topology, demonstrates the potential of GNNOpt in predicting optical properties across a broad range of materials andapplications.

Exploring novel Zn2SeX (X=S, Te) ternary chalcogenide: Studying the effect of chalcogen substitution on optoelectronic, and thermoelectric performance

Ternary-type semiconductor chalcogenide materials are distinguished by their outstanding thermal performance and tunable optoelectronic features. The electronic structure, optical, and transport features of novel Zn2SeX ternary (X=S, Te) semiconductors are investigated by employing the widely used density functional theory. Based on the band structure investigation, these materials were anticipated tohave a direct energy gap. The results demonstrated that direct energy losses were caused by the orbitals hybridization of S-p and the Se/Te-d in both materials. Compared to Zn2SeTe, Zn2SeS has a wider band gap at the Γ-point, meaning that electrons will have a lower effective mass and atoms possess a greater effective mass. The elements of the complex dielectric function and the significant optical properties were explored for potential use in optoelectronic applications. The unique peaks in I(ω) confirm extensive absorption in the UV range. They may be employed as very effective ultraviolet-reflecting materials based on the peaks in the reflection spectrum that have been observed. Since both materials positive Seebeck coefficient display p-type conductivity over the whole temperature range.

Investigating novel Mo2X3S (X = Se, Te) materials: probing the influence of chalcogen substitution on electronic, optical, and thermoelectric properties

The excellent thermal performance and adjustable optoelectronic characteristics distinguish the ternary semiconductors. Using the state-of-the-art density functional theory, the optoelectronic, and thermoelectric characteristics of new Mo2X3S (X = Se, Te) ternary chalcogenides are studied. The predicted band gap values with TB-mBJ for Mo2Se3S and Mo2Te3S materials were 1.41 eV and 2.10 eV, respectively. For their possible employment in optoelectronic applications, the components of the complex dielectric function and the vital optical characteristics were calculated and studied. For an increase in the band gap and with the replacement of Se to Te, the peaks in ε 1(ω) shifted to higher energies. Mo2Se3S and Mo2Te3S both show stronger absorption in the UV and visible ranges. Based on the observed peaks in the reflection spectrum, they may used as ultraviolet-reflecting materials with good efficacy. Both Mo2Se3S and Mo2Te3S have positive Seebeck coefficient values, they exhibit p-type conduction. The Mo2Te3S material displays a maximum Seebeck coefficient at about 500 K compared to Mo2Se3S, which leads to a maximum ZT.

Nanocolumnar Metamaterial Platforms: Scaling Rules for Structural Parameters Revealed from Optical Anisotropy

AbstractNanostructures represent a frontier where meticulous attention to the control and assessment of structural dimensions becomes a linchpin for their seamless integration into diverse technological applications. However, determining the critical dimensions and optical properties of nanostructures with precision still remains a challenging task. In this study, by using an integrative and comprehensive methodical series of studies, the evolution of the depolarization factors in the anisotropic Bruggeman effective medium approximation (AB‐EMA) is investigated. It is found that these anisotropic factors are extremely sensitive to the changes in critical dimensions of the nanostructure platforms. In order to perform a systematic characterization of these parameters, spatially coherent, highly‐ordered slanted nanocolumns are fabricated from zirconia, silicon, titanium, and permalloy on silicon substrates with varying column lengths using glancing angle deposition (GLAD). In tandem, broad‐spectral range Mueller matrix spectroscopic ellipsometry data, spanning from the near‐infrared to the vacuum UV (0.72–6.5 eV), is analyzed with a best‐match model approach based on the anisotropic Bruggeman effective medium theory. The anisotropic optical properties, including complex dielectric function, birefringence, and dichroism, are thereby extracted. Most notably, the research unveils a generalized, material‐independent inverse relationship between depolarization factors and column length. It is envisioned that the presented scaling rules will permit accurate prediction of optical properties of nanocolumnar thin films improving their integration and optimization for optoelectronic and photonic device applications. As an outlook, the highly porous nature and extreme birefringence properties of the fabricated columnar metamaterial platforms are further explored in the detection of nanoparticles from the cross‐polarized integrated spectral color variations.

Exploring the impact of hydrostatic pressure on the essential physical properties of BaTiO3 perovskite: A first principles quantum investigation and prospects for optoelectronic and thermoelectric applications

This research investigates how externally applied hydrostatic pressure ranging from 0 to 100 GPa impacts the cubic BaTiO3 perovskite compound through computational simulations. The results reveal that the bandgap value increases and shifts in the visible spectrum by applying pressures from 0 to 100 GPa. The absence of negative frequencies in the phonon dispersion confirms the dynamic stability of cubic BaTiO3 compound. The BaTiO3 maintains its cubic phase and exhibits remarkable mechanical stability with ductile behavior when subjected to high pressures. The optical properties of cubic BaTiO3 compound have been meticulously investigated utilizing complex dielectric function, complex refractive index, optical reflectivity, absorption coefficient, optical conductivity, and energy loss function across the energy spectrum up to 50 eV. The study identifies maximum absorption peaks in the UV region. So, cubic BaTiO3 compound under the effect of different pressures is suitable for broadly tunable phosphor material for energy-efficient w-LEDs, optoelectronic and thermoelectric applications.

Study of phase Stability, Optical, and thermoelectric properties of antiperovskites X3GeO (X=Ca, Sr, Ba) for solar cells and energy harvesting

Perovskites and their inverse derivatives are emerging aspirants for solar cells and energy harvesting applications. Herein, we have comprehensively addressed the phase stability, optical, and transport characteristics of X3GeO (X=Ca, Sr, Ba) antiperovskites by first-principles analysis. The studied compounds have an orthorhombic crystal structure with a space group (1-P1). The phonon spectra have been computed to assess the dynamic stability. The electronic band structures demonstrate that perovskites have narrow band gaps, while the antiperovskites are narrow band gap semiconductors. The calculated values of band gaps for antiperovskites are 0.38, 0.63, and 0.70 eV, respectively, suggesting optimal absorption in infrared to visible regions. Light energy’s dispersion and absorption are calculated by a complex dielectric function, refractive index, and absorption coefficient in the energy range 0 to 5 eV. The Seebeck coefficient, electrical & thermal conductivities, and power factor assess thermoelectric performance at increasing temperatures and carrier concentration. The findings convey a theoretical foundation for future experimental investigations of these antiperovskites and suggest their effectiveness for optoelectronic, and thermoelectric applications to harvest green energy.

Direct Calculations of the Dielectric and Optical Parameters of Some Compound Semiconductors: A Study Using the Lorentz Oscillator and Wemple-DiDomenico Models

The Lorentz single oscillator model is widely utilized to describe the electron-phonon interaction in solids. The use of this model to calculate the dielectric function and optical parameters of compound semiconductors represents a novel approach in materials science which may lead to develop new materials with tailored optical properties and consequently can offer vast applications in areas such as quantum computing and quantum information processing. This work presents direct calculations of the complex dielectric function and some optical parameters, such as refractive index, extinction coefficient, and reflectivity for some selected III-V and II-VI compound semiconductors using Lorentz oscillator model. The dielectric and optical dispersion parameters among the infrared and visible electromagnetic spectra follows the so-called Transmission-Absorption-Reflection-Transmission (TART) trend. The TART curve provides information about how a material interacts with light at different wavelengths, which is crucial for understanding and optimizing various optoelectronic devices. Moreover, dielectric loss functions such as loss tangent, surface energy loss function and volume energy loss function are investigated. The refractive index dispersion is analyzed using Wemple–DiDomenico single effective oscillator model and Sellmeier equation. The energy of the effective single oscillator (Eo) and the dispersion energy (Ed) are estimated.

(Invited) Probing Charge Carrier-Induced Changes in the Complex Dielectric Function in Carbon Nanotube Dispersions

The injection of charge carriers into pi-conjugated semiconductors, whether by electrochemical injection or chemical charge transfer, is a powerful approach to tune their electrical conductivity. Recently, the concept of dielectric catastrophe, where the charge carrier density is sufficiently large to significantly alter the intrinsic dielectric properties, has been demonstrated at high doping levels in organic semiconductor thin films. The observed increase in the dielectric constant leads to reduced coulombic interactions between charge carriers and the associated counterions, promoting enhanced free carrier generation and transport.Here, we employ a combination of steady state optical spectroscopy, quantitative 19F NMR studies, and microwave dielectric loss spectroscopy to probe charge carrier density and transport in doped single-walled carbon nanotube dispersions. We demonstrate that a similar dielectric catastrophe phenomenon can be observed even in isolated single-walled carbon nanotubes dispersed in a low dielectric constant solvent AND, perhaps more surprisingly, at carrier densities less than one carrier per nanotube. The precise details of the observed changes in complex dielectric function are dependent on the chemical structure of the charge-transfer dopant, with a near-instantaneous increase in the dielectric constant and electrical conductivity observed for low carrier densities using bulky benzyloxy-substituted icosahedral dodecaborane cluster dopants, DDBs. We attribute the observations to weak coulombic interactions between the injected charge carrier and the dopant counterion, along with the large polarizability afforded by the unique physicochemical properties of single-walled carbon nanotubes. If time permits, we will show results from recent studies where we extend this approach to the doping of other nanocarbons.

(Invited) Tunable Infrared Optoelectronics Achieved by the Reversible Intercalation of Ionic Liquid Anions in Multilayer Graphene in the Mid-Infrared Wavelength Range

We report the use of multilayer graphene (MLG) grown by chemical vapor deposition (CVD) approximately 75 layers (26 nm) thick configured in a simple electrochemical device. Applying a voltage of 3–4 V drives the intercalation of anion [TFSI-] (ion liquid diethylmethyl(2-methoxyethyl)ammonium bis(trifluoromethylsulfonyl)imide [DEME][TFSI]]) resulting in the reversible modulation of the properties of this optically dense material. Upon intercalation, we observe an abrupt shift of 35 cm−1 in the G band Raman mode, an abrupt increase in FTIR reflectance over the wavelength range from 1.67 to 5 μm (2000–6000 cm−1 ), and an abrupt increase in luminescent background observed in the Raman spectra of graphene. All of these abrupt changes in the optical properties of this material arise from the intercalation of the TFSI− ion and the associated change in the free carrier density (Δn = 1021 cm−3). Suppression of the 2D band Raman mode observed around 3 V corresponds to Pauli blocking of the double resonance Raman process and indicates a modulation of the Fermi energy of ΔEF= 1.1 eV. The thermal emissivity of the MLG device is also substantially modulated over the range from 7 – 14 µm. Using this device, have demonstrated free-space optical communication that utilizes ambient Planck radiation from a warm body and modulates the emitted intensity. We present an experimental demonstration achieving error-free communications at 100 bits per second over laboratory scales. We have also developed an AC Raman technique for measuring the Raman spectra during the intercalation−deintercalation half cycles in a multilayer graphene (MLG) device operating at 0.2−10 Hz. Raman spectra taken just 200 ms apart show the emergence and disappearance of the intercalated G band mode at around 1610 cm−1 . By integration of over hundreds of cycles, a significant Raman signal can be obtained. The intercalation/ deintercalation is also monitored with thermal imaging via voltage-induced changes in the carrier density, complex dielectric function ε(ω), and thermal emissivity of the device. “Dynamic Study of Intercalation/Deintercalation of Ionic Liquids in Multilayer Graphene Using an Alternating Current Raman Spectroscopy Technique” Zhi Cai, Haley Weinstein, Indu Aravind, Ruoxi Li, Sizhe Weng, Boxin Zhang, Jonathan L. Habif, and Stephen B. Cronin. Journal of Physical Chemistry Letters, 14, 7223 (2023).“Gate-tunable modulation of the optical properties of multilayer graphene by the reversible intercalation of ionic liquid anions” Zhi Cai, Indu Aravind, Haley Weinstein, Ruoxi Li, Jiangbin Wu, Han Wang, Jonathan Habif, and Stephen Cronin. Journal of Applied Physics. 132, 095102 (2022).“Harvesting Planck radiation for free-space optical communications in the long-wave infrared band“ Haley A. Weinstein, Zhi Cai, Stephen B. Cronin, and Jonathan L. Habif, Optics Letters. 47, 6225-6228 (2022). Figure 1

Computational Investigation of Structural, Electronic and Optical Properties of Ternary Chalcogenide TLGaQ2 Monoclinic Compounds: a First Principle Study

Purpose: This paper aim to investigate and predict by simulation the impact of the substitution of Q-site atom (Q꞊S, Se) on the TIGaQ2 monoclinic compounds for the first time, along the three main polarizations of the incident wave directions [100], [010] and [001]. Theoretical Framework: This study focuses mainly on ternary chalcogenide compounds TlGaQ2 (Q= S, Se) from ABQ2 family to highlight the objective resources aimed at promising prospects offered for them. Design/Methodology/Approach: A series of ab-initio calculations based on the (PW+PP) method within the density functional theory DFT framework were carried out with CASTEP code for the simulation of their physical properties (structural, electronic-optical). The exchange correlation potential was treated within the generalized gradient approximation (GGA) implemented in the CASTEP code and expressed by the PBE functional. Findings: The equilibrium lattice parameters are in good agreement with the available experimental results. The calculated band structure shows that are direct bandgap semiconductor nature 1.92eV (1.41eV) for TlGaS2 and TlGaSe2 respectively with a great potential for photovoltaic solar cell absorber materials. A set of optical parameters were calculated including the complex dielectric function, the reflective index, reflectivity, the absorption coefficient and loss function. The optical properties obtained revealed very interesting optical properties exhibiting strong optical absorption in UV range up to (~2x105cm-1) for both compounds making them appropriate for photovoltaic solar-cell absorber materials. Furthermore, low reflectivity and energy loss function are shown within in the visible and ultraviolet energy range, allowing them to be promising materials in several optoelectronics applications likes photosensitive devices. Implications: All these findings results show a successful accurately prediction for chalcogenide materials behavior and will be helpful for future studies allowing a better understanding of their potential applications in modern photovoltaic technologies as well as within UV ranges for optoelectronics applications.

A comprehensive study of laser irradiated hydrothermally synthesized 2D layered heterostructure V2O5(1−x)MoS2(x) (X = 1–5%) nanocomposites for photocatalytic application

Abstract It has been studied that both two-dimensional (2D) MoS2 and V2O5, which are classified as transition metal dichalcogenides and transition metal oxides, are good photocatalyst materials. For this purpose, the hydrothermal method was practiced to synthesize V2O5(1−x)MoS2(x) (X = 1–5% w/w) nanocomposites with different 1–5% w/w weight percent of MoS2 as a prominent photocatalyst under laser irradiation for 2, 4, 6, 8, and 10 min to tune photocatalytic degradation of industrial wastage water. The surface of the 2D molybdenum nanolayered matrix was efficaciously decorated with V2O5 nanoparticles. The crystal phase and layered structures of the V2O5(1−x)MoS2(x) (X = 1–5% w/w) nanocomposites samples were verified by X-ray diffraction and scanning electron microscopy, atomic force microscopy, X-ray photoelectron spectroscopy respectively. In the range of the UV visible spectrum, the increment in light absorption from 3.6 to 14.5 Ω−1 cm−1 with an increase of active surface from 108 to 169 μ m 2 {{\rm{\mu }}{\rm{m}}}^{2} with increased MoS2 doping percentage. Furthermore, dielectric findings like the complex dielectric function, tangent loss, electrical conductivity, quality factors, and impedance of V2O5(1−x)MoS2(x) (X = 1–5% w/w) nanocomposites are studied. According to photoluminescence studies, the intensity of peaks decreases when laser irradiation time and doping percentages of MoS2 are increased. As a result, a small peak indicates a decrement rate of electron–hole pair recombination, which increases the capacity for separation. Thermo-gravimetric analysis and differential thermal analysis results revealed that weight loss decreased from 0.69 to 0.35 mg and thermal stability increased with increased doping concentrations. Methylene blue was degraded in 150 min, proving that the prepared MoS2-doped V2O5 material was a stable and economically low-cost nanocomposite for photocatalytic activity.

Structural, mechanical, electronic, magnetic, optical, and thermoelectric properties of a new equiatomic quaternary heusler compound FeZrCrZ (Z = Si, Ge, Sn): A first-principles investigation

In this investigation, we undertake an ab initio exploration of the structural, mechanical, electronic, magnetic, optical, and thermoelectric characteristics of equiatomic quaternary Heusler compounds (EQH), specifically FeZrCrZ (Z = Si, Ge, Sn). Our investigation involves the utilization of the full-potential linearized augmented plane wave method (FP-LAPW) in density functional theory (DFT) framework, employing the generalized gradient approximation (GGA). The findings reveal that the Y-type-I arrangement, demonstrating ferromagnetic alignment, emerges as the most thermodynamically favored configuration among all FeZrCrZ (Z = Si, Ge, and Sn) compounds. Computed values for formation energy substantiate the feasibility of experimental synthesis.Furthermore, we meticulously determine elastic constants, confirming the structural robustness of the quaternary compounds. Dynamic stability analysis reinforces their stability. Electronic property assessments unveil the semi-metallic nature of FeZrCrZ (Z = Si, Ge, and Sn) alloys, showcasing complete spin polarization at the Fermi energy (100 %), a minimal energy gap, and magnetic moments of 2 μB when Z = Si, Ge, and 4 μB when Z = Sn. Optical property calculations encompass complex refractive index, dielectric function, reflectivity, absorption coefficient, and optical conductivity, indicating potential suitability of these compounds for optoelectronic applications. Employing Boltzmann transport theory, we investigate the thermoelectric performance of the compounds concerning temperature, and chemical potential. Evaluation of the thermoelectric response underscores their viability as thermoelectric materials, linked to a substantial figure of merit, increased Seebeck coefficient, and diminished thermal conductivity. This study provides crucial theoretical insights for experimental researchers, offering valuable information for the synthesis and application of these compounds in spintronics, thermoelasticity, and optoelectronics.

Electronic and optical characteristics of CaLiX3 (X = Cl, Br, I) perovskite compounds using the Tran–Blaha modified Becke–Johnson potential

We present the results of a comprehensive investigation using the full-potential linearized augmented plane wave approach to analyze the structural characteristics, electronic structures, and optical spectra of the perovskite compounds CaLiX3 (X = Cl, Br, or I). Various functionals were employed to simulate the exchange–correlation interactions. The calculated equilibrium structural parameters, obtained using the generalized gradient approximation, are consistent with the existing findings in the literature. The computed electronic structures reveal that the Tran–Blaha modified Becke–Johnson potential significantly enhances the bandgap. For all CaLiX3 compounds studied, we predicted an indirect bandgap. Additionally, we observed a gradual decrease in the bandgap as the atomic size of the X element increases. The electronic states constituting the various energy bands were evaluated by computing the partial and total densities of states. In addition, we computed a variety of optical spectra, including the complex dielectric function, absorption coefficient, refractive index, extinction coefficient, reflectivity, and electron energy loss function. The results demonstrate that a decrease in the bandgap leads to an increase in the zero-frequency limit of the dielectric function ε(0). The origins of the peaks and structures in the optical spectra were identified.