Full Potential Linearized Augmented Plane Wave Research Articles

Photocatalytic Polyaromatic hydrocarbons (PAH) utilizing magnetic CrFe2O4 nanoparticle: Green synthesis, characterization, ab initio studies, electronic, magnetic features and water treatment application

Polyaromatic hydrocarbons (PAHs) are priority pollutants due to their mutagenicity, persistence, and proven carcinogenicity. Consequently, we investigated the photooxidative degradation of prototypical toxic PAHs, namely anthracene (ANTH) and phenanthrene (PHEN), and naphthalene (NAPH) utilizing magnetic CrFe2O4 nanoparticles under visible light LED irradiation. The prepared nanoparticles, characterized by P-XRD, IR, and SEM, reveal a cubic (FCC) structure and an average particle size of 25.6 nm. On Ab initio study we employed spin polarized first-principle calculations using the Full-Potential Linearized Augmented Plane-Wave (FLAPW) method with GGA-mBJ potentials implemented in the Wien2k package to investigate the properties of CrFe2O4 spinel compound; the calculations reveal that CrFe2O4 adopts a cubic crystal structure with space group 227 (Fd-3 m), and exhibits semiconductor characteristics in both spin channels, featuring indirect band gaps of 1.12 eV (spin-up) and 0.43 eV (spin-down) at the Γ-L and K-Γ points, respectively. Furthermore, the material demonstrates ferromagnetic behavior, with a spin magnetic moment of 20 µB per unit cell. Optical spectra analysis concurs with band structure calculations, suggesting the suitability of this material for photovoltaic applications. The CrFe2O4 magnetic nanoparticles were synthesized through an eco-friendly approach using Boswellia carteri resin as a natural surfactant in an aqueous medium. Our synthesized materials exhibited excellent photocatalytic performance, leading to a rapid exponential decay of ANTH and PHEN over 3 h under visible LED light. The effect of different radical scavengers revealed the role of the percentage of active species OH, h+, and ˙O2− in the oxidation of selected PAHs. At neutral pH, the photo-degradation of PAHs (200 g L−1) by CrFe2O4 (10 mg) followed first-order kinetics and the Langmuir model (R2: 0.99). Exceptional degradation efficiencies were achieved, with ANTH exhibiting a removal efficiency of 99 %, PHEN of 90 %, and NAPH of 86 %. These results show the effectiveness of the synthesized materials as benign and environmentally friendly magnetic nanoparticles for removing carcinogenic PAHs, offering a sustainable, green, and reusable (n = 7) catalytic system to address this environmental challenge.

[formula omitted] First-principles calculations of optoelectronic characteristics of [formula omitted]&[formula omitted] doped [formula omitted] for energy renewable devices applications [formula omitted]

This research study investigates the structural and optoelectronic characteristics of Eu3+&Tb3+ doped BaSiO3 for energy renewable device applications, using FPLAW (full potential linear augmented plane wave) technique as applied in WIEN-2k code. The generalized gradient approximation has been utilized as the exchange-correlation functional for electrical and optical characteristic computations with Hubbard correction. Electronic characteristics demonstrate semiconducting nature, with a direct bandgap having a value of 1.1 eV for Eu3+ doped BaSiO3 and shows metallic nature, with bandgap 1.4 eV for Tb3+ doped BaSiO3. BaSiO3 Doped with Eu3+ and Tb3+ absorb ultraviolet photons substantially also reflect photons in infrared and visible wavelengths slightly. Such optical properties could be beneficial in optoelectronic device applications. When we doped the parent material, we observed overlap between the CB (conduction band) and VB (valence band), with many of them crossing near to the Fermi level. In electronic properties, for each doped material. The dielectric constant ε(ω), extinction coefficient K(ω), optical loss L(ω), refractive index n(ω), reflectivity R(ω) and absorption coefficient α(ω) being a function of incident photon energies were calculated to examine optical characteristics. BaSiO3 Doped with Eu3+ and Tb3+ absorb ultraviolet photons substantially also reflect photons in infrared and visible wavelengths slightly. Such optical properties could be beneficial in optoelectronic device applications.

Investigations of the physical behavior of Cr2PX (X = C and N) MAX phases through first-principles calculations

MAX phases display an exclusive combination of ceramic and metallic characteristics, which makes them highly promising for various technological applications. This study investigated MAX phases of 211-type based on Cr2PX (X = C and N) by focusing on their physical properties, mainly the magnetic, electronic, and optical behaviors. The results obtained using the “density functional theory (DFT) based full-potential linearized augmented plane wave (FP-LAPW) method” matched those reported in the literature, indicating the reliability of the adopted methodology. The stabilities of the Cr2PX were validated by calculating their cohesive energies and phonon band structures. These compounds demonstrate identical energies for nonmagnetic, ferromagnetic, and antiferromagnetic phases and exhibit symmetrical arrangements of the “density of states (DOS)” for both up and down spins. Moreover, these MAX phases exhibit high optical absorption (∼10−6cm−1) and anisotropic reflectivity spectra, emphasizing the role of crystallographic orientation and their potential for applications in photovoltaics and other optical devices. These findings will provide valuable insights into the properties and behaviors of Cr2PX-based 211-MAX phases, thereby establishing the foundation for further research and potential applications across diverse areas.

An in-depth look at the stability, electronic structure, mechanical properties, and thermodynamics characteristic of Ir3TM (TM: Sc, Ti, V) compounds

In this paper, the structural, mechanical, electronic, and thermodynamic properties of Ir3TM (TM = Sc, Ti, and V) intermetallic compounds in the cubic (L12) and hexagonal (D019 and D024) phases are presented. The outcomes of the simulation rely on density functional theory (DFT) within the Perdew-Burke-Ernzerhof (PBE) generalized gradient approximation (GGA) based on the full-potential linearized augmented plane wave (FP-LAPW) approach. The existing study was performed on the L12 cubic phase. in addition to hexagonal D024 and D019 phases, which may be relative but differ in the way that the atomic layers are stacked. The calculated total, cohesive energy, and heat formation suggest that the Ir3Sc compound can be stable in the D024 phase because of an overlap between the L12 and D024 phases with a total energy difference of around 0.026 eV/atom. Ir3Ti and Ir3V are more stable in L12 and D019, respectively. From elastic constants calculations, it reveals that the studied compounds are mechanically stable and harder in the cubic phase than hexagonal phase. However, Ir3Sc has the lowest hardness due to its relative ductility. Inversely, Ir3V has the maximum hardness with a lack of ductility. It was observed that these compounds have an elastic anisotropy based on the three-dimensional Young's modulus surface, and Ir3Sc has the strongest anisotropy, while Ir3V has the weakest in the L12 phase. The total density of state (TDOS) calculations shows that Ir3Ti and Ir3V are stable in the L12 and D019 phases, respectively, except for the Ir3Sc compound which might undergo a martensitic transition. Also, the pseudogap for Ir3V moves quite close to the Fermi level, indicating that the covalent bonding in this compound is sharper than the other compounds. Moreover, via the quasi-harmonic Debye model within the Gibbs computational code, thermodynamic properties are calculated and analyzed with temperature and pressure.

Impact of boron substitution on the thermoelectric, mechanical stability, electronic and optical properties of InP alloys

Density Functional Theory (DFT) calculations, utilizing the full potential linearized augmented plane wave (FP-LAPW) method, were performed to investigate the effect of boron (B) substitution on the InP system through GGA and mBJ-GGA formalisms, aiming to improve its band gap energy. Lattice equilibrium optimization determined that the stable structure of the alloys at equilibrium energy shows a decrease in lattice constants with increasing boron concentration (x). The calculated formation enthalpies, which are negative, indicate that these systems are experimentally synthesizable. The elastic analysis confirms that the doped alloys are elastically stable and exhibit ductile properties. The optical parameter analysis reveals that the optical energy loss functions are minimal or zero in the infrared, visible, and ultraviolet ranges, suggesting their suitability for optical applications across these energy ranges. Specifically, the band gaps were found to range from 0.878 eV for x = 0.25–1.920 eV for x = 0.75 using the mBJ-GGA formalism. Furthermore, the role of B-doping in the InP system for thermoelectric technology was systematically investigated, revealing that our alloys possess good thermoelectric properties with a figure of merit (ZT) reaching up to 0.7 for x = 0.75. These results demonstrate that accurate tuning of the energy band gap through doping is an effective technique for discovering novel materials suitable for both thermoelectric and optoelectronic applications.

Spin polarization and band alignments in the KCaN[formula omitted]/KCl(001) interfaces: First-principles calculations

The electronic and magnetic properties of KCaN2/KCl(001) heterojunction have been studied within the framework of density functional theory using the full-potential linear augmented plane waves plus local orbital approach. There are two possible interface layers depending on the crystal structure of KCaN2. The results demonstrate that the half-metallicity nature remains in both possible interfaces, i.e., KCl/KCa and KCl/NN. Spin polarization in both interfaces is complete, %100, and the interface effects do not affect half-metallicity. The Schottky barrier height, band offsets, valence band maximum, and conduction band minimum to these interfaces were calculated and compared with the other half-metal/semiconductor heterostructures.

Opto‐Electronic Properties of Gap1‐xSbx Alloys for IR Applications

AbstractThe full potential linearized augmented plane wave (FP‐LAPW) method is used to compute structural, electronic, and optical properties of III‐V semiconductor ternary alloys GaP1‐xSbx (0≤x≤1) using first‐principle calculations within density functional theory. To calculate the ground state parameters of the structure, the energy exchange‐correlation Wu‐cohen generalized gradient approximation is employed in the wiek2k program. The Tran–Blaha‐modified Becke–Johnson (TB‐mBJ) pseudopotential is employed in addition to the Wu‐Cohen generalised gradient approximation to achieve a precise bandgap. After this, WC‐mBJ is used to examine optical properties such as real and imaginary parts of the dielectric constant, and energy loss. This study illustrates the nonlinear dependency on the various Sb compositions by examining the composition impacts on the bandgap, bulk modulus, and lattice constant. Using WC‐mBJ, the estimated band structures for alloys GaP0.75Sb0.25, GaP0.50Sb0.50, and GaP0.25Sb0.75 show direct energy bandgaps of 2.008 eV (617 nm), 1.482 eV (836 nm), and 1.055 eV (1174 nm), respectively. As a result, this material system has enormous potential for use in applications spanning the visible to infrared spectrum.

Exploring structural phase transition, electronic and optical characteristics of optoelectronic phosphides XSiP2 (X = Mg, Cd, and Zn) through First principle computation.

The present study reports the properties of pressure-induced phase transition, electronic and optical of phosphides XSiP2 under pressure in chalcopyrite, sodium chloride (rock salt), and Wurtzite phases. The study shows the chalcopyrite phase as the most stable phase among the other studied phases. The obtained structural parameters in the chalcopyrite and rock-salt phases reasonably agree with the literature. The computed band structures revealed a semiconductor behavior in chalcopyrite structure and metallic behavior for rock- salt and wurtzite structures. In the energy range of 0 to 30eV, optical parameters such as the real and imaginary parts of the dielectric constant, refractive index, and reflectivity are calculated and compared with existing data. Our optical properties findings are predictive for the rock-salt and wurtzite phases. Since no results are available in the literature, these results may serve as references for other theoretical and experimental studies. The calculations are performed by employing the "full-potential linearized augmented plane wave (FP-LAPW) method within density functional theory (DFT)."

Enhancing electronic, magnetic, and elastic properties of SmFe2 by Mn substitution at Fe sites: A first-principle computational study

In this comprehensive theoretical investigation, we present the effects of manganese (Mn) substitution for iron (Fe) in samarium iron (SmFe2) on its electronic, magnetic, elastic, and magnetostriction properties, utilizing state-of-the-art Density Functional Theory (DFT) within the Generalized Gradient Approximation (GGA) complemented by the Full Potential Linearized Augmented Plane Wave (FP-LAPW) method. Our investigations are further enriched by Monte Carlo simulations framed within the Ising model, providing a comprehensive understanding of the material's behavior under Mn doping. Our findings reveal a significant shift in magnetic anisotropy from the [100] direction in pristine SmFe2 to the [111] direction following Mn substitution. This transition enhances the material's magnetic favorability and introduces new electronic states at the Fermi level, increasing the number of states available for conduction and enhancing its metallic behavior. Consequently, this transition results in altered elastic constants and magnetostriction values, highlighting a delicate interplay between the material's structural and magnetic properties that warrants further exploration. By developing a Hamiltonian model, we delve into the intricate coupling among magnetic atoms within SmFe2, offering insights into the underlying mechanisms governing the observed phenomena. Monte Carlo simulations further corroborate the robust ferromagnetic ordering of SmFe2, evidenced by a high critical temperature (Tc = 651.3 K).

Effect of the spin-orbit coupling and Hubbard corrections in predicting the electronic and magnetic properties of vacancy-ordered double perovskites A2WCl6 (A = Rb and Cs)

The structural, elastic, electronic, and magnetic properties of the vacancy ordered double perovskite compounds A2WCl6 (A = Rb, Cs) have been investigated within the full-potential linearized augmented plane waves (FP-LAPW) method. The structural properties in the cubic phase were examined and are consistent with the available experimental results. The materials are more stable in the ferromagnetic phase. The mechanical, dynamical and the thermodynamical stability have also been verified. The electronic and magnetic properties were first calculated by GGA-WC approximation, the studied materials are found to be half-metallic. Including Hubbard correction (U), the W-d states move towards higher energy enlarging the band gap in the spin-down channel. The spin–orbit coupling (SOC) was added to GGA-WC+U which reveal that these compounds behave as semiconductors in both spin channels. The density of states showed that the valence band is mainly characterized by the W-d together with Cl-p states while the conduction band is dominated by W-d and (Cs/Rb)-d states. The calculated properties present semiconducting ferromagnetic nature that is considered as necessary factor in spintronics applications.

Exploring the multifaceted properties of novel oxide-based perovskites ABO3 (A=Nd and B[dbnd]Lr, Y): A DFT study

The full-potential linear augmented plane wave with local orbital (FP-LAPW) technique is now used in this approach to better understand the structural, electronic, optical and mechanical properties of simple cubic oxide perovskite. NdLrO3 and NdYO3 compounds are studied by employing the density functional theory (DFT) with CASTEP code for the first time. The lattice parameters are found 4.2462 and 4.2301 Å for NdLrO3 and NdYO3 respectively. Both the compounds have 1.9 eV and 1.4 eV band gap showing the direct band gap nature of both materials. The exchange-correlation (XC) energy has been selected during this investigation with the Local Density Approximation (LDA) approach. We optimize as well as clarify the elastic constants Cij, the bulk modulus B, elasticity modulus G, Young's modulus of stretch Y, and the Poisson ratio v. Every substance shows anisotropic behavior. NdLrO3 and NdYO3 compounds exhibit a direct band-gap nature, as revealed by the electronic band structure computations. These compounds were all classified as semiconductors. To quantify the number of localized electrons in various bands, partial density of states (PDOS) and total density of states (TDOS) were deployed. Both compounds are computed by fitting the dispersion relation of the imagined component. Optical properties showed that these compounds were excellent absorbers of incident radiation. Therefore, it may be assumed that these compounds could be employed in magnetic sensors because of anisotropic magnetic behavior and to capture the ultraviolet range of solar radiations.

Structural and Photoluminescence Properties of Ca2+-Substituted Self-Activated Photoluminescence Material of Na2TiSiO5

The effects of Ca2+ substitution on the structural and optical properties of Na2TiSiO5 were studied. It was expected that the Ca2+ ions would replace Na+ ions and change the coordination of Ti4+-O2- as a luminescence center. Na2(1‑x)CaxTiSiO5 (x = 0.00, 0.50, 1.00) samples were synthesized using the solid-state method, and their structural properties, the local Ti4+-O2- coordination, the absorption spectra, and the photoluminescence properties were studied. The electronic structure of Na2(1-x)CaxTiSiO5 with x = 0.00 and 1.00 was also calculated using the Full Potential Linear Augmented Plane Wave (FP-LAPW) method to explain some of the observed properties. The Ca2+ substitution resulted in a phase transformation from an orthorhombic to a monoclinic structure. The number of TiO6 octahedra increased with the increase of Ca2+ and correlated with the decrease of PL emission intensity of the Na2(1‑x)CaxTiSiO5 samples. The Ti-3d bands in the CaTiSiO5 were more dispersive than in the Na2TiSiO5 and were responsible for the PL emission intensity reduction.

Structural stability, electronic, magnetic, thermoelectric, optical and thermodynamic properties of CoTiFeGe and Co2Fe0.25Mn0.75-xTixGe alloys

Density Functional Theory (DFT) calculations are performed using full potential linearized augmented plane wave (FP-LAPW) method to study CoTiFeGe and Co2Fe0.25Mn0.75-xTixGe (x = 0, 0.25, 0.50, 0.75) systems through GGA and mBJ-GGA formalisms. The lattice equilibrium optimization was conducted to determine the stable magnetic phase state of these systems. It was found that the systems exhibit stability in a ferromagnetic nature, with the exception of the Co2Fe0.25Mn0.75Ge compound, which displays ferrimagnetic behavior. Electronic band structures and density of states for our systems show a half-metallic character using mBJ-GGA, except the Co2Fe0.25Mn0.75Ge system, which exhibits metallic behavior. Furthermore, the studied systems adhere to the Slater-Pauling rule condition for half-metallicity of alloys Mtot = ZV-24. Optoelectronic properties have been analyzed using optical parameters, confirming semiconducting behavior. Optical reflections with minimal loss and the existence absorption are observed in the infrared and visible areas suggest that the studied systems are suitable for optoelectronic devices. Additionally, a comprehensive assessment of the thermodynamic properties of the systems was carried out to investigate their thermodynamical stability against temperature and pressure change. The transport properties of these systems were systematically investigated, revealing that our alloys present the poor thermoelectric matter.

Structural, electronic, magnetic and thermodynamic properties of ZrCoTiX (X = Ga and Sn) alloys

Structural, electronic, magnetic, elastic, thermodynamic and optical properties of ZrCoTiX (X = Ga and Sn) alloys have been investigated using density functional theory (DFT) within the full-potential linearized augmented plane wave (FP-LAPW) method. Half-metallic nature of ZrCoTiGa1-ySny (y = 0, 0.25, 0.5, 0.75 and 1) alloys is predicted which justifies their applicability in spintronic devices and the respective magnetic moments are obtained as 1.99, 2.25, 2.51, 2.76 and 3.02 μB/f. u. in accordance with the Slater-Pauling rule. Elastic parameters validated the mechanical and thermodynamic stabilities of these alloys. The Curie temperature (TC) is determined using mean field approximation theory as 516.04 and 941.17 K for ZrCoTiGa and ZrCoTiSn, respectively. The optical properties of these alloys demonstrated their applicability in optoelectronic devices. Moreover, the temperature dependent thermodynamic properties like entropy, heat capacity, thermal expansion, etc. are reported for ZrCoTiGa and ZrCoTiSn in the pressure range 0-40 GPa.

Exploring the Mn doped BaTe alloy for spintronics and energy harvesting applications

In the present study, the ferromagnetic semiconductor behavior of Mn doped BaTe is reported along with their physical properties. The calculations are done by full potential linearized augmented plane wave (FP-LAPW) approach within spin-polarized density functional theory (SP-DFT). Formation energies were computed to satisfy the stability of reported alloys. The spin-polarization is included in the calculations to study the electronic (band structure (BS), density of states (DOS)) and magnetic characteristics. Ba1−xMnxTe elucidates the magnetic semiconductor nature with direct band gap (Eg) in both spin channels while indirect Eg (1.66 eV) is observed for pure BaTe compound. Stable ferromagnetic (FM) states are vindicated owing to the p-d hybridization which are contributors in inducing magnetic moments (μ B) at interstitial and non-magnetic sites. The optical parameters (reflectivity, absorption coefficient, refraction, optical conductivity and dielectric function) were computed within an energy range of 0–10 eV. Thermoelectric (TE) features are also figured using Boltaz-Trap code in terms of thermal and electrical conductivity, figure of merit, Seebeck coefficient and power factor. The analysis of optical parameters suggests that the considered alloys is active within visible to UV-range, having potential applications in optoelectronic, photovoltaic and thermoelectric applications.

A comprehensive computational investigation on the physical properties of the chalcogenide ternary Y2ZnX4 (Y = In, Ga; X = S, Se) compounds

In this study, the structural, elastic, vibrational, electronic, optical, thermodynamic, and thermoelectric properties of the chalcogenide ternary Y2ZnX4 (Y = In, Ga; X = S, Se) compounds are comprehensively investigated using the pseudopotential plane-wave (PP-PW) and full-potential linearized augmented plane wave (FP-LAPW) methods. The analysis of elastic and vibrational properties reveals the dynamic and mechanical stability of these compounds. The calculated energy band gaps, ranging from 1.47 eV (Ga2ZnSe4) to 2.55 eV (In2ZnS4) in the visible spectrum, decrease as X atoms are substituted with S to Se. All examined compounds demonstrate favorable optical absorption (α > 105 cm−1) in the ultraviolet region. Notably, Ga2ZnSe4 exhibits absorption red-shift towards the visible region at hν = 2.76 eV due to its lower energy band gap, making it a promising candidate for solar cells. The three-dimensional representation of Young's modulus indicates significant deviation from sphericity, revealing anisotropic behavior in all compounds. Pugh's ratio, Poisson's ratio, and Cauchy's pressure analysis suggest ductile behavior in all four chalcogenide ternary compounds. Additionally, all compounds, except In2ZnS4, display auxetic properties. Finally, the calculated thermoelectric properties identify Ga2ZnS4 and In2ZnS4 as promising candidates for high-performance thermoelectric applications, with high Seebeck coefficients of 1848 and 1936 μV/K, respectively, and ZT values approaching unit.

Exploring ZnFeSnO4 double spinel: A thorough investigation of mechanical, dynamical, magneto-electronic properties and lattice thermal conductivity

Double spinel materials ABB'O4 emerge as an innovative class of oxides with promising technological applications. First-principles calculations are employed to explore the fundamental properties of the double spinel ZnFeSnO4. Its elasticity and dynamic stability are investigated using the pseudo-potential plane wave (PP-PW) method, while the full-potential linearized augmented plane wave (FP-LAPW) approach is used to study its electronic and magnetic properties. The results reveal favorable thermodynamic stability, mechanical robustness, and dynamical stability for ZnFeSnO4. Analysis using GGA + U (U = 6 eV) in the FP-LAPW framework predicts half-metallic ferromagnetism, a highly desirable characteristic for spintronic applications due to its potential spin-polarized currents. However, the use of the mBJ functional results in semiconducting character with bandgaps of 1.813 eV, and 1.524 eV for spin-up and spin-down, respectively. Hence, the outcomes of the computations pertaining to the electronic characteristics are contingent upon the selection of the exchange-correlation functional. Furthermore, the calculated low lattice thermal conductivity of ZnFeSnO4 indicates its potential suitability for thermoelectric applications.

Effect of Surface Functional Groups on the Electronic Behavior and Optical Spectra of Mn2N Based MXenes.

The extensive applications of MXenes, a novel type of layered materials known for their favorable characteristics, have sparked significant interest. This research focuses on investigating the influence of surface functionalization on the behavior of Mn2NTx (Tx=O2, F2) MXenes monolayers using the "Density functional theory (DFT) based full-potential linearized augmented-plane-wave (FP-LAPW)" method. We elucidate the differences in the physical properties of Mn2NTx through the influence of F and O surface functional groups. We found that O-termination results in half-metallic behavior, whereas the F-termination evolves metallic characteristics within these MXene systems. Similarly, surface termination has effectively influenced their optical absorption efficiency. For instance, Mn2NO2 and Mn2NF2 effectively absorb UV light ~50.15×104 cm-1 and 37.71×104 cm-1, respectively. Additionally, they demonstrated prominent refraction and reflection characteristics, which are comprehensively discussed in the present work. Our predictions offer valuable perspectives into the optical and electronic characteristics of Mn2NTx-based MXenes, presenting the promising potential for implementing them in diverse optoelectronic devices.

Analysis of structural, electronic and optical properties of Er-doped rock salt AlN using ab-initio calculations.

This investigation includes the structural and optoelectronic characteristics of both pure and Er-doped rock salt aluminium nitride (AlN). Upon introducing Er doping into the AlN host, the calculations reveal a rise in the atomic parameter. Incorporating Er into the system leads to enhancements in the static dielectric coefficient ɛ1(0), static reflectivity R(0), as well as static refractive index n(0), at zero frequency. After doping, the peaks of imaginary dielectric tensor, extinction coefficient and absorption coefficient shift towards lower energy levels. Various exchange correlation potentials are incorporated to compare the results of electronic and optical characteristics. We employed the full potential linearized augmented plane wave (FP-LAPW) approach with WIEN2k code in conjunction with the density functional theory (DFT). To explore the optoelectronic characteristics of both pure as well as doped systems, three distinct exchange correlation potentials are utilized: the Perdew-Burke-Ernzerhof Generalized Gradient Approximation (PBE-GGA), Modified Becke Johnson Generalized Gradient Approximations (mBJ + GGA) and Hubbard potential (GGA + U).

Insights into the DFT‐computed electronic and optical properties of binary and doped: Selenide for optoelectronic applications

AbstractThis study investigates the alterations in structural, electronic, and optical characteristics of ZnSe1−x Inx (x = 0%, 12.5%, 25%) employing the framework of density functional theory (DFT), utilizing generalized gradient approximation (GGA) in conjunction with the full‐potential linearized augmented plane wave (FP‐LAPW) approach. The findings reveal that pure ZnSe exhibits a direct bandgap of 1.79 eV at the Γ point, which reduces to 0 eV upon doping with Indium, indicating a transition to metallic characteristics. This change is attributed to the predominant involvement of the d‐orbital of Zn, s‐orbital of Se, and p‐orbitals of Indium in the valence band of ZnSe1−x Inx materials. Conversely, the s‐orbital of Zn predominantly contributes to the conduction band of undoped ZnSe, whereas the d‐orbitals of Indium play a significant role in the conduction band of ZnSe1−x Inx (x = 0%, 12.5%, 25%). Moreover, the study computes other optical parameters, including reflectivity, electron energy loss spectrum, extinction coefficient, refractive index, and absorption coefficient, as functions of photon energy. A notable observation is the considerable rise in the zero‐frequency dielectric constant, ε1(0), which increases from 5.0 in pure ZnSe to 40.0 and 50.0 in Indium‐doped ZnSe, highlighting a significant alteration in electronic properties. Furthermore, optical analyses demonstrate an expansion in the absorption coefficient spectrum, which extends from photon energies of 2.0 eV in pristine ZnSe to begin at 0 eV in Indium‐doped variants, indicating a broadening of the material's capacity to absorb light across a wider spectrum of photon energies. This expansion infers improved light absorption potential, which could be particularly beneficial for the fabrication of light‐emitting modules and solar energy converters. These insights underline the considerable influence that Indium incorporation exerts on the band architecture and optical responses of ZnSe, offering critical directions for the advancement of optoelectronic devices.