Static Refractive Index Research Articles

Theoretical aspects of structure, electronic, optical and elastic properties of Ca(1-x)CxSe mixed alloys in binary and ternary phases

The structural, optoelectronic, and elastic properties of Carbon doped Calcium Selenide binary and ternary semiconductor alloys with the general form of Ca(1-x)CxSe, 0 ≤ x ≤ 1 in B1 and B3 phases have been scrutinized adopting augmented plane wave plus local orbital methods within density functional theory applying different approximations like the Local density approximation (LDA), Wu-Cohen-Generalized Gradients Approximation (WC-GGA) and modified Becke-Johnson (mBJ). Structural properties summarize the crystal structure, relevant atomic positions, lattice constant, Bulk modulus B0, minimum energy E0, and minimum volume V0. Elastic constants confirm the structure stability of the B1 and B3 phases. The band gap was modified from a wider for appropriate optoelectronic devices application to narrow that enhanced the range of applicability of these binary and ternary semiconductor compounds for optoelectronic device applications. Whereas optical properties which include the study of zero frequency limit of static dielectric constant ε0(ω) with its real and imaginary parts, static refractive index n(0), optical reflectivity R(ω), optical absorption coefficient α(ω), optical conductivity σ(ω), and loss function L(ω) studied comprehensively to get real electrical and optical properties of these materials and give semiconductor market best alternative candidate which shows its effectiveness in the visible, ultraviolet and infrared region of the electromagnetic spectrum. Obtained results compared together and with the available experimental along with theoretical work on these binary and ternary Carbon-doped Alkaline earth Selenide.

KCaAs and KCaP: promising half-Heusler compounds for UV protection and thermoelectric applications

This study investigates the structural, electrical, optical, and thermoelectric properties of the half-Heusler compounds KCaAs and KCaP using the Full-Potential Linearized Augmented Plane Wave (FP-LAPW) method within the framework of density functional theory. Our analysis reveals that both compounds exhibit favourable characteristics for high-performance applications. Specifically, KCaAs and KCaP show high static refractive indices and significant reflectivity in the ultraviolet (UV) range, making them ideal for UV protection and optical devices. Thermoelectric analysis indicates that both materials are p-type semiconductors with high Seebeck coefficients at low temperatures, high electrical conductivity, and relatively low thermal conductivity. The temperature-dependent figure of merit ( ZT ) reveals robust thermoelectric performance across a wide temperature range, with maximum ZT values of approximately 0.77 for both compounds. These results suggest that KCaAs and KCaP are promising candidates for thermoelectric applications, offering significant potential for energy conversion and sustainable energy solutions.

Flexible and innovative PVA/ZrO2/g-C3N4/CNT nanocomposites film for optoelectronic applications

This study successfully prepared polyvinyl alcohol (PVA) polymer films doped with ZrO2/(g-C3N4/CNT) nanofillers using the solution casting technique. The crystal structure of the nanocomposite films was characterized by X-ray diffraction (XRD), revealing the semi-crystalline nature of PVA and an average ZrO2 crystallite size of 13.17 nm. Fourier-transform infrared (FTIR) spectroscopy confirmed the chemical composition and functional groups present in the nanocomposites. Scanning electron microscopy (SEM) and energy-dispersive X-ray (EDX) analysis showed uniform dispersion of the nanofillers without noticeable phase separation, with EDX confirming the successful incorporation of ZrO2, g-C3N4, and CNT into the PVA matrix. X-ray photoelectron spectroscopy (XPS) further validated the elemental composition and chemical states, indicating the presence of carbon, oxygen, nitrogen, and zirconium. Optical analysis demonstrated that increasing ZrO2/(g-C3N4/CNT) content reduced the direct and indirect band gaps from 5.41 eV to 5.25 eV and from 5.18 eV to 4.92 eV, respectively. In addition, the single-oscillator energy (E0) and dispersion energy (Ed) increased, while the static refractive index (n0) decreased. Improvements were also observed in linear optical susceptibility (χ(1)) and third-order nonlinear optical susceptibility (χ(3)), enhancing the polarizability of the polymer molecules. These results indicate that PVA films doped with ZrO2/(g-C3N4/CNT) hold promise for optoelectronic applications due to their enhanced optical properties.

Nonlinear optical parameters and electronic properties of plasma polymerized methyl acrylate thin films

Plasma polymerized methyl acrylate (PPMA) thin films were fabricated on a borosilicate glass substrate at a plasma power of 28 W to study nonlinear optical parameters and electronic properties. X-ray Diffraction analysis confirmed the amorphous nature of the PPMA films, while Attenuated total reflectance Fourier transform infrared spectroscopy indicated monomer fragmentation due to plasma polymerization. Field emission scanning electron microscope images of the films display a water wave-like structure. PPMA films demonstrated thermal stability up to approximately 574 K in both N2 and air environments. The values of direct band gap energies increase from 3.30 to 3.41 eV with increasing film thicknesses, whereas the Urbach energy values show in an opposite manner. The Wemple-DiDomenico model was employed to analyze both the oscillator energies ranging from 5.54 to 6.44 eV and the dispersion energies ranging from 10.56 to 12.89 eV. The static linear refractive index showed typical dispersion behavior, with film thickness conforming to Moss's rule. The nonlinear refractive index and 2nd and 3rd order nonlinear susceptibilities decrease with increasing the studied films. The lattice dielectric constant values exceeded the high-frequency dielectric constant, indicating the presence of lattice vibrations and free carriers. Electronic parameters are fluctuating with increasing film thickness. The observed changes in nonlinear optical parameters and electronic properties highlight the potential of PPMA films for applications in photovoltaic and optoelectronics.

Tunable Electronic, Optoelectronic, and Photocatalytic Properties of MoS2 and GaS Monolayers in the MoS2/GaS Heterostructure

AbstractThe electronic structure calculations show that the GaS and MoS2 monolayer and MoS2/GaS hetero‐bilayer systems are semiconducting materials. It is also justified by the density of states. In the hetero‐bilayer system, the band gap is reduced. It causes an increase in the absorption, compared to their monolayers, of incident light in the visible region. This may be because of the charge transfer and the interlayer interaction between these monolayers in the heterostructure form. The calculated higher extinction coefficient causes the fast absorption of light, hence, the increased absorption coefficient. The heterostructure system makes the refractive index and reflection coefficient of GaS and MoS2 monolayers tuneable. The static reflection coefficient is in the following order GaS < MoS2/GaS < MoS2. It means that the MoS2/GaS heterostructure system can increase the static refractive index of GaS and decrease that of MoS2 monolayers simultaneously. The calculated band edge positions show that the MoS2 and GaS monolayers have excellent water oxidation and reduction capability, respectively. These predictions show that the proposed heterostructure may be a potential candidate for nanoelectronics and optoelectronics.

Comparative bioengineering and optoelectronic properties of metoprolol by DFT, molecular docking, and molecular dynamic approaches

The biophysical properties of metoprolol are investigated by the full potential-linearized augmented plane wave method and molecular docking and molecular dynamic approaches. The exchange–correlation potentials are calculated by the Perdew–Burke–Ernzerhof generalized gradient approximation as implemented in the WIEN2k package. The electronic results show the insulator nature of metoprolol with the indirect bandgap of 3.74 eV between HOMO and LUMO states. In the density of state spectra, the p state of O, C, and N elements confirm the stability of metoprolol. Metoprolol exhibits a metallic behavior in the z direction, while it has a dielectric behavior in the x and y directions. The static refractive indices are obtained 1.49, 1.53, and 1.63 in the x, y, and z directions, respectively. It was found that the maximum reflectivity occurs at the ultraviolet region in the z-direction. The calculated absorption spectra also confirm the other’s experimental results. The obtained results of molecular docking indicate the formation of hydrogen bonds between metoprolol and the beta-2 adrenergic receptors, and molecular dynamics showed a human beta-2 adrenoceptor either in its free state or in complex with a metoprolol molecule. The calculated binding energies of elements by molecular docking and the other biological properties of metoprolol by molecular dynamic are in close agreement with obtained Density Functional Theory (DFT) results for Pharmacia applications.

Time-dependent 532 nm laser irradiation for tuning in optical, structural, and surface wettability changes of Te/In2Se3 thin films for optoelectronic applications

Laser irradiation for tuning the optoelectronic parameters of semiconducting thin films is widely applicable and has many benefits. The aim of the study is 532 nm laser irradiation of Te/In2Se3 film at different laser exposure time scales. The bilayer structure and its conversion to a single layer with laser annealing were confirmed from cross-sectional scanning electron microscopy. At the same time, the element's appearance was found in the EDX analysis. FESEM probed the corresponding surface structure change. XRD and Raman's spectroscopy analyzed the increase in crystallinity with laser irradiation by mixing Te into the In2Se3 layer and related microstructural changes. The shift in Raman peak with lasing time signifies the effect of time of exposure. There is a systematic decrement in the transmittance of the films. Also, the absorption edge shift resulted in the decrement in bandgap with laser irradiation. The static refractive index and optical density increased as well. The skin depth was decreased with a minimal change in the optical electronegativity. The nonlinear refractive index increased from 1.638 × 10–9 esu to 1.773 × 10–9 esu by 60 min laser irradiation. Similarly, there was an increment in 3rd-order nonlinear susceptibility from 1.58 × 10–10 esu to 1.73 × 10–10 esu. The surface wettability test confirmed the hydrophilic nature of the samples with decreasing hydrophilicity by laser irradiation. The tuning in different properties of the Te/In2Se3 film by laser irradiation is suitable for various optoelectronic applications.

Modulation of monolayer SnSe2 optoelectronic properties by applied electric field and atomic doping

Based on the first principles, we have calculated the influence of the applied electric field and doped X (X = N, P, As, Sb) atoms on the optoelectronic properties and phonon dispersion of the monolayer 2D material SnSe2. The calculation results show that intrinsic SnSe2 is a semiconductor with a band gap value of 0.884 eV. The doping of X atoms improves the energy band tunability of the monolayer SnSe2 system and becomes more stable. The N-doped SnSe2 system has the most stable structure and the best doping performance. When the electric field strength of 0.3 V/Å is applied on the surface of the N-doped system, the band gap of the system increases. The energy gap gradually decreases when the electric field strength continues to increase from 0.3 V/Å to 0.9 V/Å. At an applied electric field strength of 0.9 V/Å, the system changes from semiconductor to metallic properties. As far as the optical properties are concerned, the applied electric field increases the static refractive index of the system, the imaginary part of the photoconductivity increases, the energy loss function decreases, and the light absorption performance improves. The applied electric field successfully enhanced the optical properties of the SnSe2 system. The applied electric field strength of 0.9 V/Å doped N system has the best optical properties. This provides a new way to explore the optoelectronic devices based on the SnSe2 doped system.

Comprehensive investigation of structural, magnetic, electronic, optical, mechanical, and piezoelectric properties of ATiO3 (A= Mn, Fe, Ni) compounds for sustainable energy materials.

This work employs Density Functional Theory (DFT) to investigate the characteristics of ATiO3 (A= Mn, Fe, Ni) by utilizing GGA and DFT+U formalisms. Our results reveal that the investigated compounds exhibit a ground-state magnetic arrangement in the G-type antiferromagnetic configuration. Substitution of the A-site atoms along the row leads to a decrease in volume due to poor electronic shielding effects with transition metals. All systems investigated are stable under dynamical conditions, with no imaginary phonon. From the formation energy calculations, NiTiO3 was identified as the most formable and stable compound. DFT+U was most effective for FeTiO3, resulting in significantly wider bandgaps compared to the GGA-level bandgaps. Optical properties such as static dielectric constants, refractive index, and reflectivity were overestimated by the GGA when compared to DFT+U results. The absorption edges of FeTiO3, MnTiO3, and NiTiO3 were analyzed, with DFT+U showing delayed onset compared to GGA. FeTiO3 was found to be the most effective absorber within the visible spectrum according to DFT+U, while NiTiO3 was predicted to be the best absorber by GGA. Each compound's mechanical stability was tested and verified based on the Born criteria, with FeTiO3 exhibiting the highest elastic moduli under DFT+U, while NiTiO3 had the highest shear and Young's modulus according to GGA. Among the studied compounds, FeTiO3 is the best-performing and most efficient piezoelectric compound with e_16 = 5.418 C m^(-2) under DFT+U. Overall, the studied compounds demonstrate promising capabilities for a wide range of applications in the field of photovoltaic devices, and piezoelectric materials, due to their remarkable optical, and piezoelectric properties.

A DFT study to explore structural, elastic, mechanical, electronic and optical properties of inverse perovskite SbPMg3 for solar cell applications

This study presents the structural, mechanical and optoelectronic properties of inverse perovskite SbPMg3 for optoelectronic applications. The structural optimization is carried out by employing Generalized Gradient Approximation of Wu–Cohen, Perdew–Burke–Ernzerhof and PBE revised for solids. The optimized lattice constant and bulk modulus of SbPMg3 is 4.85 Å and 54.20 GPa with WC-GGA scheme. The positive phonon frequencies are indicating that SbPMg3 is dynamically stable. The mechanical properties were calculated by obtaining elastic constants C11, C12 and C44. The structural stability is evaluated according to Born–Huang stability criteria. The band gap, static dielectric constant and static refractive index is 1.70 eV, 8.23 and 2.87 calculated with WC-mBJ exchange and correlation functional. The band structures show that inverse perovskite SbPMg3 possesses direct band gap nature. The absorption peaks in visible and ultraviolet energy region anticipates that SbPMg3 is promising novel material for optoelectronic applications.

Theoretical study of optoelectronic, elastic and mechanical properties of gallium modified barium titanate (Ba1-xGaxTiO3) perovskite ceramics by DFT

In this report, we study the gallium modified Barium titanate (Ga-BTO) Ba1-xGaxTiO3 with (x = 50 %) perovskite ceramics, which have not been synthesized experimentally to date. The density functional theory-based full potential linear augmented plane wave has been employed to determine the optoelectronic, elastic, and mechanical properties of pure and modified BaTiO3. Completely relaxed 2 × 2× 2 of primitive five atoms’ cells has been used for calculations. A large cut-off energy of 120 Ry has been used to eliminate the basics of plane wave-indicating wave functions. The influence of substitution of Ga on electronic structure and optical parameters such as reflectivity, refractivity, dielectric function, optical conductivity, extinction, and absorption coefficients are analyzed and elucidated with TDOS and PDOS. The Ga modified BTO manifests a forbidden energy gap of 1.84 eV. The static dielectric constant Ɛ1(o) has values of 8.8 and 100 for pure and modified compounds respectively. Ga dopant improved the polarizing power of BTO and for the doped BTO imaginary part, Ɛ2(ω)showed a prominent peak located at 3.9 eV. The optical properties show that perovskite compound substituted with Ga is a good absorber in the ultraviolet region and the modified material has a small value of reflectivity and static refractive index 12.2. The general profiles of optical spectra of modified BaTiO3 display highly desirable features like the prominent peaks of optical conductivity obtained at 4.2 and 5.8 eV for modified BTO that make it a promising candidate for optoelectronic and spintronics. Ga-modified BTO has higher ductility, modulus (169.96 GPa), and anisotropy (2.949) than pure BTO found by analyzing their elastic and mechanical properties.

Exploring the structural, physical and hydrogen storage properties of Cr-based perovskites YCrH3 (Y = Ca, Sr, Ba) for hydrogen storage applications

Using first principles calculations, the hydrogen storage, mechanical, dynamic, thermodynamic, electronic and optical properties of YCrH3 (Y = Ca, Sr, Ba) materials are studied for the first time. The lattice constants of CaCrH3, SrCrH3 and BaCrH3 are 3.70, 3.88 and 4.07 Å, respectively. Exploration of the mechanical properties shows that both CaCrH3 and BaCrH3 are brittle, whereas SrCrH3 is ductile. In addition, all compounds are metallic, thus facilitating efficient charge transfer during hydrogen storage and release. According to the Bader partial net charges, the charge transfer in the YCrH3 materials is analyzed. The electron density distributions show that the CaCrH3 hydride contains ionic and covalent bonds, whereas SrCrH3 and BaCrH3 are ionic hydrides. Studies of optical properties reveal that CaCrH3 has the largest static refractive index and dielectric constant. Notably, all the studied hydrides exhibit dynamic, thermodynamic and mechanical stability. The gravimetric hydrogen storage capacities are 3.08, 2.08 and 1.55 wt% for CaCrH3, SrCrH3 and BaCrH3, respectively. These investigations provide an important theoretical basis for further exploring the application of hydride materials in the field of hydrogen storage.

Exploring the nonlinear optical properties of hypoxanthinium salts: a structural and computational analysis.

In this study, we detail the synthesis and crystallographic characterization of an unprecedented structure, specifically hypoxanthinium chloride monohydrate ((I) hereafter), which crystallizes in the monoclinic P21/c space group. A comparative analysis was conducted with four related hypoxanthinium salts: hypoxanthinium bromide monohydrate (II), 9-methylhypoxanthinium chloride monohydrate (III), hypoxanthinium nitrate monohydrate (IV), and hypoxanthinium perchlorate monohydrate (V). This analysis has focused mainly on their crystal packing, hydrogen-bonding networks, and non-classical intermolecular interactions, as elucidated by comprehensive Hirshfeld surface and topological analyses. Theoretical investigation of the nonlinear optical (NLO) properties of the hypoxanthinium derivatives (I-V) was performed using the Density Functional Theory (DFT). The crystalline environment was simulated using the iterative Supermolecule method (SM), and the static and dynamics linear refractive index, linear polarizability, second-order hyperpolarizability, and the third-order nonlinear susceptibility at the DFT/CAM-B3LYP/6-311++G(d,p) level were computed. The results for the macroscopic third-order nonlinear susceptibility of (II) was found to equal . By replacing the bromine atom in (II) with a chlorine atom as in (III), the value will be multiplied by 2.16, and therefore these results are large enough to suggest the potential application of these crystals as NLO materials.

The Study of Lead-Free CH3NH3GeX3 (X=F, Cl, Br, I and At) for Optoelectronic Applications Using First-Principle

Organometallic perovskites, with their exceptional electric, magnetic, piezoelectric, and optical properties, are prominent in materials science research. The environmental and health concerns associated with lead-based perovskites have spurred the search for lead-free alternatives, such as methylammonium germanium halides. This study investigates the optical and electronic properties of organometallic perovskite materials, focusing on methylammonium germanium halides (CH3NH3GeX3, where X = F, Cl, Br, I, At). Using computational methods, the analysed properties including band gap energies, dielectric constants, extinction coefficients, optical conductivity, absorption coefficients, reflectivity, refractive indices, and lattice constants. The results show a decreasing trend in band gap energies from 3.987 eV (CH3NH3GeF3) to 0.821 eV (CH3NH3GeAt3), indicating weaker bonding interactions with larger halide ions. Lattice constants increase from 4.981 Å (CH3NH3GeF3) to 6.068 Å (CH3NH3GeAt3), reflecting the larger ionic radii of the heavier halides. CH3NH3GeI3 displayed the highest dielectric constant, demonstrating a strong response to external electric fields. Extinction coefficients were significant within the 0 to 10 eV frequency range, with CH3NH3GeI3 showing the highest values. Optical conductivity peaked in CH3NH3GeI3, suggesting its potential for photovoltaic and light-emitting applications. The absorption coefficients indicated strong visible range absorption for CH3NH3GeI3. Reflectivity analysis revealed that CH3NH3GeF3 and CH3NH3GeCl3 had higher static reflectivity, suitable for applications requiring minimal reflection, whereas CH3NH3GeI3 exhibited minimal reflection, beneficial for high-efficiency photovoltaic cells. The refractive index analysis showed that CH3NH3GeI3 had the highest static refractive index, indicating significant optical density and light-slowing capabilities. These findings highlight the relationship between halide substitution and the optical properties of organometallic perovskite materials, providing insights for tailored technological applications.

Substrate temperature effect on the structural, morphological and optical properties of pyrolyzed bi-phase Cu2O–CuO thin films

Multiphase nanomaterials are fascinating due to the synergistic effect between the crystalline phases that lead to improved device performance. Publications are available for the synthesis of monophasic copper oxides, such as Cu2O and CuO, and the mixed-phase Cu2O–CuO counterpart using different synthesis methods. However, literature report is scarce that focuses on the fabrication of bi-phase Cu2O–CuO thin films by the spray pyrolysis technique without phase transformation to form the monophasic counterparts. The present work attempts to prepare solely mixed-phase Cu2O–CuO films through small incremental change in substrate temperature, in steps of 20 °C. Structural analysis of the pyrolyzed films revealed the formation of a bi-phase Cu2O–CuO crystal system. The crystallite size increased from 18.64 to 23.94 nm, microstrain decreased from 7.134 ×10−4 to 5.625 ×10−4, while stacking faults decreased from 3.753 ×10−3 to 2.942 ×10−3 with an increase in temperature. Microstructural analysis showed nanoaggregates with increased particle size at increasing temperature. The films exhibited a common optical bandgap of 2.61 eV. The values of the static refractive index and optical electronegativity were found to be 2.47 and 0.70, respectively. The surface roughness increased from 41.3 to 90.9 nm with substrate temperature.

Wettability, electronic structure and optical properties of intrinsic, doped, and oxygen-deficient CeO2: A study using DFT+U and DFT+U-D3

Using density functional theory plus U (DFT + U) and considering dispersion correction with the DFT + U-D3 method, the wettability, electronic structure, and optical properties of MO2 (M = Ce, Ce0.75La0.25, Ce0.75Zr0.25, Ce0.75Y0.25) and CeO1.75 were investigated. The results showed that dispersion correction had a significant impact on the wetting behavior. Through comparison, we identified a calculation method for the water contact angle (WCA) that closely matched experimental values. All structures exhibited hydrophilic properties, but Y doping significantly increased the WCA. La and Y doping transformed CeO2 from semiconductor to exhibits metallic characteristics. Oxygen vacancies localized excess electrons by Ce, forming Ce-f gap states between the conduction and valence bands. Zr doping increased the transparency of CeO2. La doping, Y doping, and oxygen vacancies enhanced the extinction coefficients of CeO2 in infrared light and resulted in higher static refractive indices and static reflectivities.

Theoretical profiling of chloroperovskite compounds GaXCl3 (X = Ba, Sr) using density functional theory

This study employs the TB-mBJ exchange potential within the WIEN2k code and DFT to comprehensively analyze GaXCl3 compounds (X = Sr, Ba). The investigation includes verifying perovskite structure and determining structural, elastic, electronic, and optical properties. Upon optimization with the Birch Murnaghan equation of state, GaScCl3 and GaBaCl3 exhibit a cubic crystal structure with lattice constants of 5.675 Å and 5.978 Å, respectively. The contribution of elemental states to valence and conduction bands is assessed using TDOS and PDOS features. GaSrCl3 and GaBaCl3 display indirect band gaps of 3.260 eV and 4.365 eV, respectively. Mechanical properties are explored with IRelast software. Optical features, including dielectric function, optical conductivity, reflectivity, refractive index, absorption coefficient, and energy loss function, show significant dependence on electromagnetic field energy. GaSrCl3 and GaBaCl3 exhibit static field refractive index values of 2 and 1.5, with maximum refractive indices of 2.4 at 3.7 eV and 2.2 at 7 eV, respectively. Both compounds record a maximum optical conductivity of 5000 S/cm in the upper-UV region, while reflectivity remains below 30 % in the energy range of 0–12 eV. The study suggests potential applications for these compounds in UV light emitters, sensors, photodetectors, and thermal producers.

Influence of ZnO and Pr6O11 incorporation on the structural, thermal, optical, mechanical, and magnetic properties of calcium lithium borate glasses

A new glass of calcium lithium borate with the chemical formula (62.75-x)B2O3 + 20CaO + 0.25Pr6O11 + 17Li2O + xZnO, where x = 0, 2.5, 5, 10, 20 (mol%) have been prepared by conventional melt-quenching process. The amorphous character has been confirmed by the very short-range ordering structural matrices demonstrated through X-ray diffraction.The Raman spectra of the prepared glass revealed an enhancement of host lattice distortions. Differential scanning calorimetry (DSC) estimated the glass transition temperature (Tg), the onset temperature of crystallization (Tc), and the melting temperature (Tm). The glass transition decreased from 441 °C to 431 °C with increasing ZnO content up to 10 mol%. The criteria of glass samples up to 10 % ZnO have higher strength, rigidity and higher level of thermal stability. The physical quantities as density, molar volume, inter-atomic distance, polaron radius, packing density, and oxygen packing density were calculated. The glass density increases while the molar volume decreases with ZnO content. The optical properties of glasses were investigated using UV–Vis spectrophotometer. The addition of ZnO enhances the light absorption in UV–Vis. The results of the calculated direct and indirect optical band gaps decrease from 3.663 eV to 3.233 eV for and from 3.167 eV to 2.648 eV for direct and indirect transitions respectively with the increment of ZnO addition. Additionally, the dispersion energy and static refractive index clearly increase while the oscillator energy declines. The Makishima-Mackenzie’s (M−M) method was employed to ascertain mechanical parameters, including elastic moduli, and Poisson’s ratio. The study revealed an enhancement to the mechanical properties as the content of ZnO increased. Vibrating sample magnetometer (VSM) was used to investigate the magnetic properties of the prepared glass and all samples exhibited a ferromagnetic behavior. The incorporation of ZnO act as glass modifier controlling their physical, optical and mechanical properties making the investigated glasses suitable for various applications.

Electronic and optical properties of lithium-doped boron nitride nanoribbons using density functional theory

Density functional theory has been utilized to compute the electronic and optical characteristics of zBNNRs (w = 6 and 8) doped with lithium. The results suggest that the simulated nanoribbons display properties similar to those of semiconductors. Furthermore, the graphs demonstrate that a 4% lithium doping level decreases the bandgap. The presence of lithium alters the dielectric function of boron nitride nanoribbons (BNNRs) by acting as a donor atom, thereby introducing additional electronic states within the energy bandgap. Additionally, the dopant enhances the static refractive index, particularly in the z-direction. In the energy range of 0–6 eV, both pristine zBNNRs (w = 6) and zBNNRs (w = 8) satisfy the criteria for the transverse-electric mode. Conversely, beyond 3.87 [for Li-doped zBNNRs (w = 6)] and 3.81 eV [for Li-doped zBNNRs (w = 8)], the lithium-doped nanoribbons support the transverse-magnetic plasmons.

Effect of doped heteroatom on monolayer SnSe2 adsorption of Na

Based on the first principles, we have calculated the influence of B, Br, and N atom doping on the adsorption properties and optoelectronic properties of monolayer SnSe2 adsorbed Na. The calculations show that vacancy is the most favorable adsorption site for the Na atom. Among the three doping systems, the B-doped system has the best adsorption energy and height and Na’s adsorption capacity. After the adsorption of the Na atom by intrinsic SnSe2, the system behaves from a semiconductor to a metal nature. Doping Br atom increases the adsorption system’s Fermi energy level, the conduction band’s overall energy increases and the electrical conductivity is enhanced. Doping B and N atoms change the adsorption system from metallic to p-type semiconductor properties. The system’s adsorption performance, electrical conductivity, and energy band tunability are improved. Due to the electrostatic repulsion between Na atoms, the adsorption energy of the system shows an increasing trend with the increase in the number of adsorbed Na atoms on the surface. The maximum specific capacity of the surface of the doped system is 373 mAhg−1, and the system has high storage capacity. Optical property calculations show that the static refractive index of the Br-doped adsorption system is maximum. The static refractive index of the doped adsorption system is minimal. Doping makes the system’s energy loss smaller, complex conductivity decreases, intermolecular interactions decrease, and the adsorption system becomes more stable.