The structural, electronic, optical, elastic, mechanical, and thermoelectric properties of AlN_1-xSb_x (x = 0.0, 0.25, 0.50, 0.75, and 1.0) semiconductors were systematically investigated using the full-potential linearized augmented plane-wave (FP-LAPW) method within the framework of density functional theory (DFT) as implemented in the WIEN2k software. Structural parameters, including lattice constants, bulk modulus, and transition pressures, were computed using the WC-GGA functional, showing excellent agreement with experimental and theoretical data for binary compounds, while results for ternary alloys are presented as predictive insights. Elastic constants and mechanical properties such as brittleness, ductility, hardness, and acoustic behavior were derived, confirming structural integrity and anisotropic mechanical characteristics. Electronic properties were analyzed using EV–GGA, TB–mBJ, and KTB–mBJ exchange-correlation schemes, revealing wide band gap only for AlN, with indirect gaps in binary compounds (AlN, AlSb) and direct gaps in ternary alloys (AlN0.75Sb0.25, AlN0.5Sb0.5, and AlN0.25Sb0.75), highlighting their potential for optoelectronic applications. Optical properties, including the dielectric function, refractive index, and absorption coefficient, were computed using the KTB–mBJ scheme, elucidating their strong correlation with the electronic band structure. Finally, thermoelectric performance was evaluated, demonstrating promising characteristics for energy applications, thereby offering comprehensive insights into the multifunctional potential of these semiconductors.

Silicon-based oxide perovskites SnSiO3 and PbSiO3 were investigated as environmentally robust alternatives to hybrid halide perovskites for photovoltaic and photodetector applications using density functional theory (DFT) implemented in the Cambridge Serial Total Energy Package (CASTEP). Both compounds stabilized in a cubic phase with lattice constants of 3.7004 & Aring; (SnSiO3) and 3.7483 & Aring; (PbSiO3) and Goldschmidt tolerance factors of 1.09 and 1.13, respectively. The calculated indirect band gaps are 1.07 eV (SnSiO3) and 1.34 eV (PbSiO3), respectively. Optical spectra reveal strong absorption across the visible-UV region with absorption coefficients exceeding 10(5) cm(-1) and absorption onsets at similar to 1.1 eV (SnSiO3) and similar to 1.35 eV (PbSiO3), accompanied by low visible reflectivity (<35%) and low losses in the visible range. Elastic and thermodynamic analyses confirmed the mechanical and dynamic stability (Born-Huang criteria and phonons), with SnSiO3 exhibiting higher stiffness (Y approximate to 315 GPa) and a higher Debye temperature (approximate to 655 K) than PbSiO3 (Y approximate to 287 GPa; Theta(D) approximate to 518 K). These results highlight SnSiO3 (lead-free) and PbSiO3 (benchmark) as promising oxide perovskite candidates for thin-film photovoltaics, broadband photodetectors, and thermally durable optoelectronic devices.

Copper oxide is a suitable material for varied applications, starting from photovoltaics to gas sensing due to its wide spectral range. The phase and the stability of the nanoparticles largely influence the optical properties. In this study, copper oxide nanoparticles are prepared by cost effective precipitation method using easily available copper chloride dihydrate precursor. The prepared samples are calcined at 100 degrees C and 500 degrees C. The structural, morphological and optical properties with reference to the dispersion parameters of the prepared samples are studied by X-ray diffraction, Field emission scanning electron microscopy and UV-Vis spectroscopy. The structural evolution of the seed-like particles from the flake-like structure with increased calcination temperature confirms the stable monoclinic phase of the prepared samples. Also, a theoretical modelling-based approach using density functional theory (DFT) was carried out to gain deeper insight into the structural, thermal and mechanical properties. The values of the optical bandgap of all the prepared nanoparticles (NPs) are found to be in the visible range. With an increase in calcination temperature, the band gap value is reduced both for direct and indirect transitions. Refractive indices of the samples are obtained from Kramers-Kroing relation. The refractive index value is found to increase with calcination. The dispersion in refractive indices is analysed by using the Wemple-Di-Domenico (WDD) model fitting. The variations in dielectric constant, zero frequency refractive index, oscillation and dispersion energies with calcination temperature are studied. The effective optical carrier density of the nanomaterials is calculated, which shows a high value of 9.3 & times; 1022 cm-3. From the calculated screened plasma frequency, it is found that the transmittance of the material over the entire UV and Visible spectrum range is very low. So, this material is very suitable for application in the absorber layer of solar cells.

The growing demand for sustainable and high-efficiency energy technologies has sped up the search for new materials that can enable energy conversion and storage technologies of the future. We provide a thorough firstprinciples analysis of two aluminum-based halide perovskites, AlSnCl3 and AlSnBr3, and analyses their structural, electronic, mechanical, and optical properties. Our results show that both compounds are structurally stable and have perovskite-like frameworks, while electronic band structure analysis reveals indirect band gaps, with AlSnCl3 having a wider gap than AlSnBr3, indicating potential for tuning their optoelectronic behaviour. Mechanical analysis confirms their elastic stability and ductile nature, which is beneficial for device integration and long-term reliability. Optical investigations further show strong ultraviolet absorption, low reflectivity, and desirable optical conductivity, highlighting their potential for efficient light-harvesting applications. To relate these intrinsic properties to practical device performance, we used SCAPS-1D simulations to design and optimize a double-absorber solar cell with the architecture Au/AlSnBr3/AlSnCl3/ZnO/ITO. The optimized device achieved a promising power conversion efficiency of 21.57%, with an open-circuit voltage (VOC) of 0.53 V, short-circuit current density (JSC) of 51.26 mA/cm2, and fill factor (FF) of 79.31%. These findings establish a direct connection between the fundamental properties of AlSnCl3 and AlSnBr3 and their photovoltaic response at the device level. Overall, this study positions AlSnCl3 and AlSnBr3 as promising lead-free options for perovskite solar cells, combining favorable material characteristics with high simulated performance, offering a sustainable pathway toward environmentally friendly and efficient optoelectronic devices.

We performed a comprehensive first-principles investigation of the cubic double perovskites Rb2NaIrBr6 and Rb2NaIrI6 using density functional theory. Structural optimization confirms that both compounds crystallize in the stable Fm-3m phase with corner-sharing [IrX6] octahedra, while Br → I substitution expands the lattice and reduces the bulk modulus, indicating higher compressibility for the iodide. Electronic calculations within WC-GGA and TB-mBJ show that both materials are direct band gap semiconductors at the Γ point, with tunable band gaps ranging from 0.87 to 1.09 eV (WC-GGA) and from 1.64 to 2.11 eV (TB-mBJ). Optical spectra reveal high dielectric constants and strong visible–UV absorption, with enhanced optical response for Rb2NaIrI6. Elastic constants satisfy the Born–Huang stability criteria, and both compounds are predicted to be brittle and elastically anisotropic. Thermoelectric transport calculations based on Boltzmann theory indicate p-type behavior with large Seebeck coefficients and increasing ZT at elevated temperature, reaching 0.78 for Rb2NaIrBr6 and 0.85 for Rb2NaIrI6 at 900 K. These results highlight Ir-based halide double perovskites as mechanically stable, optically active, and thermoelectrically promising lead-free materials for multifunctional energy and optoelectronic applications.

This study employs the full-potential linearized augmented plane wave (FP-LAPW) method within the density functional theory (DFT), as implemented in the WIEN2k code, to investigate the structural, electronic, optical, mechanical, and thermoelectric properties of AlAs1-xBix alloys for x=0, 0.25, 0.5, 0.75, and 1. Using the Wu-Cohen Generalized Gradient approximation (WC-GGA), the studied alloys were found to be structurally stable in the zinc-blende phase. The lattice constants exhibited a progressive increase from 5.679 & Aring; to 6.359 & Aring; with increasing Bi concentration, while the bulk moduli decreased correspondingly from 71.94GPa to 43.39GPa.Investigation of electronic properties using both the KTB-mBJ + PBE and EV-GGA approaches revealed a transition from an indirect band gap at x=0 to direct band gaps at higher Bi concentrations, accompanied by a systematic reduction in band gap values. In particular, the band gaps calculated using the KTB-mBJ scheme were found to be 2.145, 1.919, 1.415, 0.842, and 0.325eV for compositions x=0, 0.25, 0.5, 0.75, and 1, respectively.The optical analyses results demonstrated a redshift in the absorption edges of the alloys, indicative of their potential applicability in infrared and optoelectronic devices. Mechanical investigations confirmed that the alloys are brittle, anisotropic, and predominantly covalent in nature, with observed reductions in stiffness and hardness as Bi concentration increases. Thermoelectric performance evaluations further showed enhanced power factor values and diminished thermal conductivity with the addition of Bi. The obtained figure of merit (ZT) values for the investigated compositions were 0.77, 0.67, 0.70, 0.65, and 0.76 for x=0, 0.25, 0.5, 0.75, and 1, respectively. These findings highlight the promising potential of the studied ternary alloys for use in thermoelectric technologies due to their advantageous performance indices.

Density functional theory was used to evaluate the structural, mechanical, electrical and optical properties of Na2CuRhF6 and Rb2CuRhF6 perovskite fluorides. According to the structural relaxation the two compounds were stable with cubic double-perovskite structure. The computed elastic parameters meet Born stability criteria that show the mechanical stability of the studied compounds. Furthermore, the computed poison ratio of the Na2CuRhF6 and Rb2CuRhF6 compounds were found to be 0.32 and 0.27 respectively reflecting their ductile nature. According to their electronic band structures, both materials, Na2CuRhF6 and Rb2CuRhF6 are indirect semiconducting with band gap 0.94 eV and 0.77 eV respectively. Their valence band and conduction band are due to Cu-3d, Rh-4d, and F-2p orbitals. Substitution of the larger Rb cation by Na results in the lattice structure being opened somewhat, and the band gap and electronic states near the Fermi level undergo some small changes. According to the outcomes, the electronic properties of fluorinated double perovskites depend on the size of the A-site cation. Based on the optical analysis, the two substances have a high UV absorption. The dielectric function has the real and imaginary components which provide it with distinctive properties that change the refractive index spectrum. The high-energy absorption edge of the materials suggests the prospects of radioactivated technology and optical electrotechnology with UV applications.

The depletion of fossil fuels and environmental concerns drive the search for sustainable materials capable of converting waste heat into electricity. This study investigates the structural, thermomechanical, optical, and transport properties of FeNbZ (Z = P, As) half-Heusler compounds using density-functional theory and Boltzmann transport calculations. Mechanical stability is confirmed via Born criteria, with melting temperatures of 2629 K (FeNbP) and 2464 K (FeNbAs). Elastic indicators show FeNbP is ductile, while FeNbAs is brittle. Both compounds are semiconducting, with direct optical gaps of 0.69 eV (FeNbP) and 0.41 eV (FeNbAs), and optical peaks at 1.27/3.27 eV and 0.96/3.19 eV, respectively. Static dielectric constants are 6.84 and 8.46, with refractive index maxima of 3.24 at 2.17 eV. UV reflectivity reaches 95

In recent years, lead-free halide perovskites have drawn significant interest as safer alternatives to lead-based materials, especially in solar cells and optoelectronic devices, due to growing concerns about the toxicity of lead. In this study, we explore how doping RbSnF₃ with indium (In) affects its structural and electronic properties. RbSnF₃ has a cubic crystal structure (space group Pm-3 m, No. 221), and we used density functional theory (DFT) to carry out our analysis. We also looked at the optical properties of the undoped (pristine) material to better understand its behavior. The calculations were done using the Ultra-Soft Pseudopotential (USPP) method within the generalized gradient approximation (GGA), using the Perdew-Burke-Ernzerhof (PBE) functional to account for exchange and correlation effects. After optimizing the lattice parameters, we analyzed bond lengths, band structure, density of states, and optical response. Our optimized structure closely matches previously reported data, which supports the accuracy of our approach. The band structure of undoped RbSnF₃ shows a direct band gap of 1.748 eV at the Γ-point, making it a strong candidate for optoelectronic applications. Interestingly, when 12.5

Utilising density functional theory (DFT), we conducted a comprehensive investigation into the structural, electronic, elastic, and optical properties of silicon-doped titanium dioxide (Si-doped TiO2). The structural optimisation was carried out employing the Perdew-Burke-Ernzerhof generalised gradient approximation (PBE-GGA). The calculated ground-state parameters for both pristine and silicon-doped TiO2 exhibit excellent agreement with previously reported findings, thereby affirming their validity. The stability of the compounds under investigation is substantiated by formation energy calculations, which consistently indicate negative formation energies for undoped, 3.15%, and 6.25% Si-doped TiO2, confirming their thermodynamic stability. Furthermore, the substitution of silicon atoms for titanium within the TiO2 lattice results in a discernible reduction in the band gap, quantified to be approximately 0.25 eV at lower doping levels. Theoretical simulations indicate that silicon doping significantly modifies the valence and conduction bands of TiO2, resulting in the formation of various hybrid states that enhance the mobility of photogenerated carriers. This theoretical prediction is corroborated by experimental evidence. The enhanced optical properties of the investigated compounds render them highly suitable for applications in optoelectronic devices. [GRAPHICS] .

In the present research, we investigated the structural, electronic, and optical characteristics of the cubic double perovskite K₂InSbCl₆ compound using the density functional theory-based FP-LAPW technique implemented in the WIEN2k code. The structural stability was confirmed by the negative formation energy (−2.48 eV/atom) and a tolerance factor of 0.96, indicating the cubic symmetry of K₂InSbCl₆. The electronic characteristics were evaluated using the exchange-correlation potential mBJ, yielding a direct band gap of 1.01 eV, which suggests semiconducting behavior with potential optoelectronic applications. The strong absorption in the visible and ultraviolet regions, as demonstrated by the dielectric functions and extinction coefficient, highlights the material's suitability for photovoltaic and optoelectronic devices. By computing the real and imaginary dielectric functions and refractive index, the optical properties were further validated, confirming the compound's promise for next-generation energy technologies.

A detailed computational study employing density functional theory (DFT) was undertaken to investigate the structural, electronic, elastic, and optical properties of carbon-doped titanium dioxide (TiO2). We optimized atomic structures using the Perdew-Burke-Ernzerhof (PBE) generalized gradient approximation (GGA). The calculated size of the crystal lattices (lattice parameters) for pure and carbon-doped TiO2 were in excellent agreement with previously reported theoretical and experimental values, validating our computational approach. Formation-energy calculations confirmed the thermodynamic stability of undoped and carbon-doped TiO2, as demonstrated by the negative formation energies we observed at a 3.15% doping concentration. Replacing oxygen atoms with carbon atoms led to a noticeable reduction in the band gap (the energy electrons need to jump to conduct), similar to 0.3 eV for lower doping levels. This reduction occurred because the carbon atoms introduced new energy levels (impurity states) near the highest energy level of the valence band. This, in turn, significantly increased the ability of the material to absorb visible light. Our simulations also revealed that carbon doping changed the electronic structure remarkably, leading to improved mobility of charge carriers and extending the light absorption of the material into the visible range. These findings strongly suggest that carbon-doped TiO2 is a promising material for next-generation optoelectronic and photocatalytic devices.

In this study, the density functional theory (DFT) was employed to study the structural, electronic, optical, and thermoelectric characteristics of half-Heusler (HH) FeTaX (X = P or As). Optimization of the structures was achieved using Perdew-Burke-Ernzerhof (PBE) parametrized generalized gradient approximation (GGA). These HH FeTaX (X = P, As) showed indirect bandgaps of 0.882 eV and 0.748 eV, respectively. The predicted density of states (DOS) spectra suggest that Fe-d and Ta-d states contribute predominantly to both valence and conduction bands, whereas P/As-p states contribute less. Optical properties were investigated to assess their potential in optoelectronic applications. The estimated values of various optical parameters and low loss suggest that the studied HH FeTaX (X = P, As) are suitable for optoelectronic device applications. The thermoelectric responses of the studied HH FeTaX (X = P, As) were computed, and their highest power factors at high temperature reflects their usage in thermoelectric devices.

In the current study, full-potential linearized augmented plane wave (FP-LAPW) technique calculations using Density functional theory (DFT) were used to analyse the compositional, mechanical, optoelectronic, and thermoelectric, attributes of cubic PbSiO3. For the exchangecorrelationAl, the PBE, WC, PBEsol, mBJ, nmBJ, and unmBJ schemes were taken into consideration. In the analysis of energy formation, we have found negative values of formation energy, and cohesive energy which predict that PbSiO3 is chemically, and thermodynamically stable and can be synthesised. The electronic profile of the cubic perovskite PbSiO3 exhibits p-type semiconductor behaviour with an indirect band gap (R-Gamma) of 2.734 eV with nmBJ-GGA. Analysis of charge density plots reveals the existence of covalent bonds between constituent atoms. Mechanical properties such as Young's modulus (Y), modulus (G), and anisotropic factor (A) were determined from the elastic constants. The estimated value of elastic properties highlights the mechanical stability and the ductile nature of the investigated compound. Furthermore, optical features are analysed in terms of complex dielectric constant epsilon ( omega )optical conductivity sigma ( omega )and energy loss function L ( omega ). The Seebeck coefficient (S), thermal conductivity (kappa /tau), power factor (PF), electrical conductivity (sigma/tau), and ZT value are also computed with temperature and chemical potential to investigate thermoelectric (TE) properties. The maximum value of thermal conductivity approaches 0.069525 x 10 15 Omega- 1 m- 1 s- 1 signifies that the material has good potential at high temperatures. The semiconductor nature with holes as the majority carrier was also confirmed by its electrical conductivity(sigma/tau)and Seebeck coefficient (S). At room temperature, the estimated magnitude of the power factor was computed to be 1.73 x 1010W/K2ms reflecting optimum thermoelectric performance.

In the current work we studied the structural, elastics, electrical, optical, thermoelectric, as well as spectroscopic limited maximum efficiency (SLME) of oxide based Ba2AsBO6 (B= Nb, Ta) materials. All the calculations were performed using first-principles calculation by employing the WIEN2k code. We checked the stability in diverse forms such as optimization, phonon dispersion, mechanical, formation energy, cohesive energy, and thermal stability is computed. The semiconducting nature of these Ba2AsBO6 (B= Nb, Ta) systems is revealed by calculating the direct band gap values are 1.97 eV and 1.49 eV respectively. Additionally, we determined the optical properties which analyze the utmost absorption and transition of carriers versus photon energy (eV). Moreover, Ba2AsNbO6 has an estimated SLME of 32%, making it an encouraging alternative for single-junction solar cells. Lastly, we studied the transport properties against temperature, the chemical potential for p-type and n-type charge carriers at various temperatures. At 300 K, the zT values are found to be 0.757 and 0.751 for Ba2AsBO6 (B = Nb, Ta) compounds respectively. Both materials were examined as having strong absorption patterns and an excellent figure of merit (ZT), indicating that materials are appropriate for daily life applications.

This study employed density functional theory (DFT) embedded in Wien2K code to evaluate the physical features of the XGeCl3 (X = Rb/Cs) cubic halide perovskites. The structural optimization has been performed considering generalized gradient approximation (GGA) and electronic properties have been computed considering modified Becke-Johnson potential (mBJ). The formation energy and phonon dispersion analysis establish the stability of the investigated compounds. Mechanical stability is further confirmed by the computed diverse elastic coefficients. It has been discovered that the examined substances are naturally ductile. The refractive index, reflectivity, and absorption coefficient, are among the optical parameters that have been estimated and analyzed. Interesting results have been obtained for the transport properties of XGeCl3 (X = Rb/Cs). The XGeCl3 (X = Rb/Cs) exhibits a high Seebeck coefficient (X = Rb/Cs) and the largest figure of merit (about 0.99), indicating significant potential for thermoelectric applications.

Cobalt-Molybdenum (CoMo) thin films were electrodeposited onto silicon surfaces. The properties of these deposits were characterized using X-Ray Diffraction and Scanning Electron Microscopy. Additionally, the structural, elastic, electronic, and magnetic properties of CoMo alloys were investigated through first-principles calculations. The calculated lattice parameters ‘a’ and ‘c’ of CoMo were found to be in excellent agreement with available experimental data. Our calculations indicate that CoMo behaves as a conductor material. Further analysis of the partial density of states of CoMo revealed that the entire valence bands are predominantly composed of d-Co and d-Mo orbitals. Successful determination of the elastic constants Cij, bulk modulus B, shear modulus G, and Young’s modulus E of CoMo further elucidates its mechanical properties. This comprehensive characterization, combining experimental techniques with theoretical calculations, provides valuable insights into the structural and electronic properties of CoMo, paving the way for their potential applications in various fields.

Lead-free halide perovskites are emerging as promising materials for solar cells due to their exceptional properties. KInBr3 and RbInBr3 are particularly notable, showing great potential for lead-free perovskite solar cells (PSCs). Using density functional theory (DFT) with the VASP framework, we investigated their structural, electronic, and optical properties. Both materials exhibit direct band gaps, with 0.93 eV for KInBr3 and 0.77 eV for RbInBr3, calculated using the hybrid HSE functional. The density of states (DOS) analysis reveals that the In s/p orbitals dominate the band edges, making these materials suitable for photovoltaic applications. Optical studies confirm strong light absorption in the visible and ultraviolet regions. Furthermore, SCAPS-1D simulations for a solar cell with the structure Ag/MoO3/KInBr3/ZnO/ITO yielded a power conversion efficiency (PCE) of 30.25%, demonstrating the exceptional potential of KInBr3 for high-performance solar energy technologies.

The Full Potential Linearized Augmented Plane Wave (FP-LAPW) method that relied on density functional theory (DFT) was employed to examine the structural, electrical, and transport properties of K2SnBr6 compound. For structural optimization Generalized gradient approximation (GGA) was considered while mBJ potential was addressed for electronic band structure estimation. The computed band structure for K2SnBr6 is 2.23 eV. The transport parameters such as See beck coefficient, thermal conductivity, electrical conductivity, and power factor as a function of temperature as well as chemical potential were calculated using the Boltzmann transport equations. Thehighpower factor of the investigated cubic K2SnBr6 compound suggest its potential application in thermoelectric devices.