Dielectric Function Research Articles

Tailoring the physical, optoelectronic and transport properties of novel lead-free Sodium perovskites Na2TeX6 (X = Cl, Br, I) using DFT computation for photovoltaic and thermal devices

In this work, we analyzed the system, elastic, electronics, optical, as well as thermoelectric properties of perovskites Na2TeX6 (X = Cl, Br, I) systems using a potential linearization augmented plane Wave method with the help of WIEN2k. code. The tolerance factor, fermi energy, and mechanical characteristics define the stability of perovskites Na2TeX6 (X = Cl, Br, I) systems. The electronic properties were calculated using the generalized gradient plus the modified Becke-Johnson method. The computed values of the compounds Na2TeX6 (X = Cl, Br, I) are 3.15 eV, 2.54 eV, and 1.85 eV, indicating that the analyzed materials have electronic material. We determined the optical characteristics based on the facts and hypotheses of the dielectric function, refractive index, reflection, and absorption coefficients, taking into consideration the usage in photovoltaic and optoelectronic devices. Investigation of their transport characteristics reveals that both materials have been thermodynamically stable. The compounds were predicted in the temperature range of 200-1200 K for electrical properties such as electrical conductance, Seebeck coefficient, thermal conductivity, and power factor. At low temperatures, the compounds had a good Seebeck coefficient, which shows that the hole is the main part of the system and the solids nature is p-type. The perovskites to Na2TeX6 (X = Cl, Br, I) compound's high zT values suggested that they may be employed in thermoelectric devices.

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.

Functions of tensile and compressive strain on electronic and optical properties of B-doped monolayer arsenene.

The structurals stability, electronic structure, density of states (DOS), and optical properties of B-doped arsenene under biaxial tensile and compressive strains were investigated using density functional theory (DFT) calculations. The doping system was found to exhibit good stability. The introduction of B atom transformed the originally indirect band gap of arsenene into a direct band gap. Under compressive strain, the band gap remained direct, gradually decreasing in value. In contrast, under tensile strain, the direct band gap occurred a transition into an indirect band gap, of which value initially increasing and then decreasing with an increasing strain. The static dielectric constant was increased under both compressive and tensile strains, but compressive strain had a stronger effect. Compressive strain led to an increase in the imaginary peak of the dielectric function, while tensile strain resulted in a decrease. Moreover, as compressive strain increased, the absorption and loss function peak initially blue-shifted and then red-shifted, while tensile strain caused a gradual red-shift of the absorption peak. All DFT calculations were performed using Quantum Espresso software; the structures were optimized using generalized gradient approximation (GGA-PBE), and electronic structure and optical properties are performed using Heyd-Sceria-Ernzerhof (HSE06). The cut-off energy was set as 70 Ry, the Monkhorst-Pack grid was set to 10 × 10 × 1, the atomic convergence criterion was set as 1.0 × 10-6 Ry, and the convergence criterion of interatomic force was set as 1.0 × 10-4 Ry/Bohr.

Uncovering the potential of industrial waste: turning discarded resources into sustainable advanced materials

To identify solutions for utilizing industrial wastes (slag, sludge, fly ash, and bottom ash) in the development of pro-environmental systems, this paper reviews existing literature and explores material characterization methods. A review analysis was conducted to uncover their potential, and it was found that many utilizations can be made to recycle them into sustainable materials. Structure characterization, optical-dielectric function, and morphology analysis were analyzed to confirm the recent review. Structural properties are represented by crystallite size and crystallinity, where nickel slag shows the smallest distribution (55 ± 10) nm with the highest crystallinity (25.42%), indicating its association with uniformity of response to external disturbances and micro-structural stability. From the analysis of optical and dielectric functions via Kramers Kronig relation, the widening of ∆(LO−TO) was shown by fly ash and slag indicating stable bonding suitable as x-ray shielding and sensor, while high electron loss functions were shown by sludge and bottom ash indicating high potential electronic transition performance. Based on their chemical and physical properties, these industrial wastes are not limited as construction materials and can even be upgraded to more advanced development materials.

Pressure effects on the structural, electronic, elastic, optical, and vibrational properties of YMg intermetallic compounds: a first-principles study

The properties of YMg in B2 structure have been comprehensively analysed using the first-principles plane-wave pseudopotential method. Specifically, the structural, electronic, elastic, vibrational, and optical properties were investigated using the generalized gradient approximation (GGA) method in the context of density functional theory. The Vienna ab initio simulation package (VASP) was utilized for these calculations. The computed lattice parameter (3.803 Å) and bulk modulus (41.33 GPa) are consistent with the earlier data on ambient pressure. The electronic band structure and energy-dependent density of states reveal the metallic nature of the titled compounds. The Born stability requirements confirmed the mechanical stability. The analysis of Pugh’s and Poisson’s ratios and Cauchy’s pressure reveals that YMg is ductile under the pressures in consideration. According to several anisotropy indices, the compound is noticeably anisotropic both in ambient and under pressure. Our investigation includes an analysis of several fundamental mechanical parameters of the material, including the bulk modulus, the pressure derivative of the Zener anisotropy factor, Poisson’s ratio, isotropic shear modulus and Young’s modulus with a particular focus on their dependence on pressure. We have determined that the elastic constants obtained remain mechanically stable, satisfying the Born Stability conditions even at high pressures of up to 60 GPa. To explore the dynamic stability of YMg, we analysed the material’s phonon dispersion curves. The examined compound displays stability under dynamic conditions from 0 GPa to 30 GPa, as evidenced by its positive vibration frequencies. However, this stability is not sustained under higher pressure, as the compound becomes unstable after 30 GPa to 70 GPa. The electronic band structure and density of states diagrams demonstrate YMg’s metallic properties. At atmospheric pressure (0 GPa), the total density of states (TDOS) near the Fermi level is approximately 1.63 states/eV, with pressure application reducing DOS. The dielectric function, refractive index, and energy loss spectra are examined within the 0–20 eV energy range. YMg exhibits its highest absorption between 4 and 11 eV. The peak optical conductivity is observed around 0.78 eV (equivalent to 1589.5409 nm), while the most significant energy loss occurs at 11.90 eV, roughly corresponding to 2.8 Hz in the ultraviolet spectrum. Moreover, we extensively analyzed the material’s phonon thermodynamic and optical properties, providing insights into its behavior under various conditions. The outcomes acquired at zero pressure are generally coherent with the current theoretical values.

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.

Exploring Dielectric Properties in Atomistic Models of Amorphous Boron Nitride

Abstract We report a theoretical study of dielectric properties of models of amorphous Boron Nitride, using interatomic potentials generated by machine learning. We first perform first-principles simulations on small (about 100 atoms in the periodic cell) sample sizes to explore the emergence of mid-gap states and its correlation with structural features. Next, by using a simplified tight-binding electronic model, we analyse the dielectric functions for complex three dimensional models (containing about 10.000 atoms) embedding varying concentrations of sp1, sp2 and sp3 bonds between B and N atoms. Within the limits of these methodologies, the resulting value of the zero-frequency dielectric constant is shown to be influenced by the population density of such mid-gap states and their localization characteristics. We observe nontrivial correlations between the structure-induced electronic fluctuations and the resulting dielectric constant values. Our findings are however just a first step in the quest of accessing fully accurate dielectric properties of as-grown amorphous BN of relevance for interconnect technologies and beyond.

Linear and Nonlinear Dielectric Response of Intrinsically Disordered Proteins.

Linear and nonlinear dielectric responses of solutions of intrinsically disordered proteins (IDPs) were analyzed by combining molecular dynamics simulations with formal theories. A large increment of the linear dielectric function over that of the solvent is found and related to large dipole moments of IDPs. The nonlinear dielectric effect (NDE) of the IDP far exceeds that of the bulk electrolyte, offering a route to interrogate protein conformational and rotational statistics and dynamics. Conformational flexibility of the IDP makes the dipole moment statistics consistent with the gamma/log-normal distributions and contributes to the NDE through the dipole moment's non-Gaussian parameter. The intrinsic non-Gaussian parameter of the dipole moment combines with the protein osmotic compressibility in the nonlinear dielectric susceptibility when dipolar correlations are screened by the electrolyte. The NDE is dominated by dipolar correlations when electrolyte screening is reduced.

Properties of the chalcogenide-based double perovskites Ba2NbBiS6 and Ba2TaSbS6 with respect to structural, electronic and optical aspects

In this work, we delve into the investigation of the structural, electronic, and optical properties of Ba2NbBiS6 and Ba2TaSbS6 chalcogenide-based double perovskites, which are structured in the cubic space group [Formula: see text] form. We have performed first-principles calculations using density functional theory (DFT) to study the above properties. The electronic band structure and density of states of this compound have been investigated, and their results show that Ba2NbBiS6 and Ba2TaSbS6 exhibit a semiconducting nature with an indirect energy gap of 1.680[Formula: see text]eV and 1.529[Formula: see text]eV, respectively. Furthermore, an investigation was conducted on the optical properties of the compounds throughout the energy range spanning from 0[Formula: see text]eV to 55[Formula: see text]eV. This investigation focused on many parameters, including dielectric functions, optical reflectivity, refractive index, extinction coefficient, optical conductivity, and electron energy loss. The optical data obtained from the calculations reveals that all compounds demonstrate isotropy in optical polarization. Furthermore, it has been noted that our compounds exhibit absorption properties inside the ultraviolet (UV) region. Consequently, these materials hold promise as potential candidates for various applications, such as UV photodetectors, UV light emitters, and power electronics. This is primarily attributed to their inherent absorption limits and the presence of prominent absorption peaks in this spectral range. In brief, chemical mutation techniques have been employed to manipulate the characteristics of double-sulfide perovskites to develop durable and environmentally friendly perovskite materials suitable for solar purposes.

The energy dissipation of a test-charge particle within a dense, degenerate electron- positron-ion plasma

The energy loss of a moving test-charge particle is studied in a degenerate quantized plasma, whose constituents are the electrons, positrons, and ions. The electrons and positrons are assumed to be quantized and degenerate species, whereas positive ions are treated classically. Relying on the kinetic formalism, an expression for the test-charge potential is derived with a modified dielectric response function involving the ion-acoustic oscillations. The energy loss or stopping power is solvedas a function of a test-charge speed, which is significantly affected by the positron concentration, the electron and positron quantization factors and plasma parameters. It is examined that quantization and quantum parameters lead to the enhancement of energy loss in an electron-positron-ion (EPI) dense plasma. The present findings may prove useful to understand the test-charge response in degenerate dense plasmas, where electrons and positrons are quantized in the strong magnetic fields.

Insight into the Physical Properties of the Chalcogenide XZrS3 (X = Ca, Ba) Perovskites: A First-Principles Computation

AbstractThis study investigates the structural, mechanical, optical, thermal, and electronic properties of the ionic semiconducting materials XZrS3 (X = Ca, Ba) within the framework of density functional theory (DFT). Here, the elastic constants, modulus (bulk, shear, Young's), ratios (Pugh, Poisson) and elastic anisotropy for XZrS3 (X = Ca, Ba) are studied. Furthermore, the electronic, optical, and thermal properties for XZrS3 (X = Ca, Ba) are regenerated and designed using the values obtained with Cambridge Serial Total Energy Package (CASTEP) software. The calculated lattice parameters show excellent agreement with theoretical and experimental values. The elastic stiffness constants confirm the mechanical stability of both compounds. Although XZrS3 (X = Ca, Ba) is elastically anisotropic, it has little optical anisotropy. The electronic band structures of the material exhibit direct-bandgap semiconducting behavior, with values of 1.3 eV (CaZrS3) and 1.1 eV (BaZrS3) using the generalized gradient approximation (GGA), respectively, which is ideal for solar cell (0.9–1.56 eV) and optoelectronic device applications. Bandgap values of 1.9 eV and 1.6 eV are found for CaZrS3 and BaZrS3, respectively, using the Heyd–Scuseria–Ernzerhof HSE06 functional, which is consistent with previous theoretical and experimental bandgap results. The optical properties including dielectric function, refractive index, absorption coefficient, reflectivity, and loss function are characterized using the GGA of Perdew–Burke–Ernzerhof (GGA-PBE) and HSE06 methods and are discussed in detail. Because of the relatively low Debye temperature (D), thermal conductivity of the lattice (kph), and minimum thermal conductivity (Kmin), the studied materials can be used as thermal barrier coating (TBC) materials. The capacity of heat, Debye temperature, and thermal coefficient of expansion are all computed.

A Systematic Study of the Temperature Dependence of the Dielectric Function of GaSe Uniaxial Crystals from 27 to 300 K.

We report the temperature dependences of the dielectric function ε = ε1 + iε2 and critical point (CP) energies of the uniaxial crystal GaSe in the spectral energy region from 0.74 to 6.42 eV and at temperatures from 27 to 300 K using spectroscopic ellipsometry. The fundamental bandgap and strong exciton effect near 2.1 eV are detected only in the c-direction, which is perpendicular to the cleavage plane of the crystal. The temperature dependences of the CP energies were determined by fitting the data to the phenomenological expression that incorporates the Bose-Einstein statistical factor and the temperature coefficient to describe the electron-phonon interaction. To determine the origin of this anisotropy, we perform first-principles calculations using the mBJ method for bandgap correction. The results clearly demonstrate that the anisotropic dielectric characteristics can be directly attributed to the inherent anisotropy of p orbitals. More specifically, this prominent excitonic feature and fundamental bandgap are derived from the band-to-band transition between s and pz orbitals at the Γ-point.

Dispersion Analysis of Perpendicular Modes Using a Hybrid Two-Trace Two-Dimensional (2T2D) Smart Error Sum.

Using linear dichroism theory, one would assume that a z-cut of a uniaxial crystal is equivalent to an x-cut to determine the perpendicular component of the dielectric tensor and the corresponding oscillator parameters. However, Fresnel's equations show that the effect of interfaces in the form of the continuity relations of the different components of the electric field must be considered. A consequence of the continuity relations is that perpendicular modes increase less significantly in strength with increasing angle of incidence than expected. This is a consequence of the fact that it is the inverse of the perpendicular component of the dielectric function that increasingly becomes important with a growing angle of incidence. An inverse dielectric function, however, has typically much smaller values than the dielectric function. An additional consequence is that perpendicular modes are blueshifted and coupled in such a way that oscillator strength is transferred to the higher wavenumber mode. Thus, the spectral signatures of perpendicular modes are often weak and masked by the parallel modes when two modes overlap. Accordingly, to enable dispersion analysis, it is suggested to use a hybrid of the conventional residual sum of squares and the two-trace two-dimensional (2T2D) smart error sum, which can correct systematic multiplicable errors in the experimental spectrum. As demonstrated for fresnoite (Ba2TiSi2O8), this is an important step toward determining the perpendicular component of the dielectric tensor and the corresponding oscillator parameters using dispersion analysis, since asynchronous 2T2D correlation spectra are, in particular, sensitive to perpendicular modes.

Insights into optoelectronic, thermodynamic, and thermoelectric properties of novel GePtCh (Ch = S, Se, Te) semiconductors: first-principles perspective

Ternary chalcogenides are often studied for their remarkable heat resistance and flexible optical properties. We used density functional theory and examine complicated connections between the various physical features of the exclusive GePtCh (Ch = S, Se, and Te) ternary chalcogenides. The valence band is formed by the hybridization of the Ge-s/p/d, Pt-s/p/d, S-p, Se-p, and Te-p orbitals in the energy range of −6.0 eV to 0 eV. The materials under consideration are confirmed as indirect bandgap materials with estimated energy gaps of 1.29 eV, 0.86 eV, and 0.48 eV, respectively. By substituting Se and Te for S reduced the bandgap in these materials. The complex dielectric function’s components, absorption coefficients, real optical conductivity, energy loss functions, refractive index, reflectivity, and extinction coefficient, are studied and examined to identify their potential use in optoelectronic applications. The thermodynamic parameters of these ternary systems are calculated by employing the quasi-harmonic Debye model. The materials are suitable for thermoelectric devices, as evidenced by their considerable and outstanding thermoelectric features. The GePtTe possessed the highest absorption, indicating that it is a suitable material for the use in optoelectronic applications.

Investigation of structural, electronic, optical and thermoelectric properties of hallide double perovskite Rb2AlAgX6 (X = Cl, I): A first-principles DFT study

In order to meet the demands of the energy consumption, double perovskites (DP) are a dependable green energy source. Consequently, there is a great deal of promise for thermoelectric and optoelectronic device applications when studying these perovskite halides. Our work examined the thermoelectric and optoelectronic properties of Rb2AlAgCl6 and Rb2AlAgI6 halides using Density Functional Theory (DFT). The tolerance factor and energy of formation for the halides that were examined show that they are stable in the cubic phase, structurally and thermodynamically. We calculated the bandgaps for Rb2AlAgCl6 (Eg = 3.82 eV) and Rb2AlAgI6 (Eg = 1.321 eV) using mBJ potentials, and compared them to the reported values. The optical characteristics of the materials under investigation were revealed through the use of a complicated dielectric function. The computed optical findings show that the materials are suitable for optoelectronic applications, with maximal light absorption occurring in the ultraviolet (UV) and infrared (IR) ranges. Optical parameters obtained includes large values of absorption coefficients (∼105cm−1), low reflectivity (∼1–15 %), and high optical conductivity (∼1015 sec−1). Thermoelectric properties revealed enhanced power factor for Rb2AlAgI6 as compared to Rb2AlAgCl6. These results imply that these materials are appropriate for application in optical and thermoelectric devices.

Tailoring the optical properties of dye–polymer composite films based on polyvinyl alcohol doped with phenol red toward flexible optoelectronic applications

The composite films of polyvinyl alcohol (PVA) incorporating varying concentrations of phenol red (PR) dye were fabricated using the solution casting method. Structural characteristics of the prepared films were explored through XRD and FTIR spectroscopy analyses. The inclusion of PR dye within the PVA matrix induced cross-linking, enhancing the amorphous nature of the doped PVA samples, as evidenced by XRD patterns. In the presence of PR dopants, the FTIR peaks for PVA exhibited altered intensities and increased width, indicating physical interactions between the functional groups of PVA and PR dopants. The impact of PR additives on the optical properties of PVA was investigated across the spectral range of 190–2500 nm. The PVA/phenol red composite demonstrated enhanced UV blocking in the 190–400 nm wavelength range, rendering it suitable for applications such as UV notch filters, including laser blocking filters. The indirect and direct optical band-gaps of PVA polymer films were reduced from 5.20 eV and 5.78 eV to 4.30 eV and 5.28 eV, respectively, with an increase in the PR filling ratio from 0 wt% to 1.8 wt%. The dispersion region of the refractive index was analyzed using the single oscillator model (Wemple-DiDomenico). Calculation and discussion of values such as dispersion and oscillation energies (Ed and Eo), permittivity at infinite frequency (ε ∞), and lattice contribution to the dielectric function (ε L) of PVA/PR composite films were conducted. These advancements position PVA/PR composite films for potential applications in flexible optoelectronic devices, including light-emitting diodes and photodetectors.

Extreme near-field heat transfer between silica surfaces

Despite recent experiments exhibiting an impressive enhancement in radiative heat flux between parallel planar silica surfaces with gap sizes of about 10 nm, the exploration of sub-nanometric gap distances remains unexplored. In this work, by employing non-equilibrium molecular dynamics (NEMD) simulations, we study the heat transfer between two SiO2 plates in both their amorphous and crystalline forms. When the gap size is 2 nm, we find that the heat transfer coefficient experiences a substantial ∼30-fold increase compared to the experimental value at the gap size of 10 nm confirming the dependence on the distance inversely quadratic as predicted by the fluctuational electrodynamics (FE) theory. Comparative analysis between NEMD and FE reveals a generally good agreement, particularly for amorphous silica. Spectral heat transfer analysis demonstrates the profound influence of gap size on heat transfer, with peaks corresponding to the resonances of dielectric function. Deviations from the fluctuational electrodynamics theory at smaller gap sizes are interpreted in the context of acoustic phonon tunneling and the effects of a gradient of permittivity close to the surfaces.

Optical characterization of La2SrFe2TiO9 triple perovskite: Insights for advanced optoelectronic and solar cell applications

In this work, powdered La2SrFe2TiO9 triple perovskite that was produced by a solid-state reaction is analyzed to determine its optical characteristics. The transmittance and absorbance were measured using UV–visible spectroscopy at room temperature, which allowed for the discovery of promising optical properties. Based on the Tauc technique, the material has been shown to have a direct bandgap of 2.02 eV. Furthermore, the DASF method study has confirmed that the material is a direct bandgap. The absorption coefficient, Urbach energy, refractive index, optical conductivity, and dielectric function were included among the investigated optical properties. Calculations were performed for first- and third-order nonlinear susceptibilities and static and nonlinear refractive indices. These calculations brought to light the material's potential for use in advanced optoelectronic and solar cell applications. The remarkable optical properties of La2SrFe2TiO9, which include both linear and nonlinear characteristics, have made it an attractive candidate for use in advanced optoelectronic and solar cell applications.

Tracking optical properties of VOx films to optimize polycrystalline VO2 fabrication

In-situ real-time spectroscopic ellipsometry (RTSE) measurements are performed on a growing amorphous vanadium oxide (a-VOx) film to determine the complex dielectric function (ε = ε1 + iε2) spectra, structure, and oxygen content (x) with depth during deposition. VOx with x ∼2 is annealed to produce polycrystalline VO2 and characterized by near-infrared to ultraviolet (0.75–5.9 eV) spectroscopic ellipsometry during heating and cooling from room temperature (RT) to 343 K to RT to track hysteresis effects in the semiconducting-to-metal transition (SMT). Spectra in ε are measured for as-deposited and annealed films prepared with varying deposition parameters to determine the as-deposited film x and verify the SMT. Temperature-dependent IR extended spectroscopic ellipsometry is performed from 0.06 to 0.74 eV to determine the IR ε spectra of polycrystalline VO2 across the SMT. As-deposited amorphous VOx films with x from 1.89 ≤ x ≤ 2.14 transition to polycrystalline VO2 after annealing and exhibit the SMT when heated from RT to 343 K which are verified by substantially increased ε2 magnitude at ≥343 K. By identifying x of a-VOx from ε spectra, a shortened path of qualifying a-VOx films which will crystallize to phase change VO2 is developed.

Optical properties and band-gap engineering of group (I) element-doped ZnO nanoparticles as P-type semiconductors

This study investigated the optical properties and band-gap engineering of zinc oxide (ZnO) nanoparticles doped with Group I elements, focusing on their potential as p-type semiconductors.Zn0.95M0.05O (M = Li, Na, and K) nanoparticles were synthesized by a gelatin-based sol-gel method.Through a combination of experimental characterization techniques including field emission scanning electron microscopy (FESEM), X-ray diffraction (XRD), and UV–vis spectroscopy, the crystal morphology, structure, and optical properties of the doped ZnO nanoparticles were analyzed. The Kramers-Kronig (K–K) method was employed to evaluate the behavior of the refractive index and optical dielectric function, which are complex quantities. The incorporation of Group I dopants into the ZnO lattice is explored for its impact on the band-gap structure and the realization of p-type conductivity.