WIEN2k Code Research Articles

Unravelling Optoelectronic and Transport Properties in RuZrX (X=Si, Ge) Alloys: Insights from DFT

AbstractThe structural, mechanical, electronic, and thermoelectric properties of RuZrSi and RuZrGe half‐Heusler alloys were thoroughly examined using the full‐potential linearized augmented plane‐wave (FP‐LAPW) method within the WIEN2k code, based on Density Functional Theory (DFT). The study utilized the Perdew‐Burke‐Ernzerhof generalized gradient approximation (GGA‐PBE) and the Tran‐Blaha‐Johnson (TB‐mBJ) approximations for the exchange‐correlation potential. The findings reveal that both alloys are semiconductors with indirect band gaps, and they are ductile, anisotropic, and mechanically stable. These properties make them suitable for various practical applications. The electronic analysis confirms the semiconducting nature of RuZrSi and RuZrGe due to their indirect band gaps. Mechanically, both alloys show ductility and stability, enhancing their potential usability. Additionally, their thermoelectric properties are notable, with high Seebeck coefficients (S) and a significant figure of merit (ZT), indicating strong performance in thermoelectric devices. Optical properties, including the dielectric function and absorption coefficients, suggest these materials have considerable potential for photovoltaic and optical applications, especially in the UV and visible light spectrum. While these results are promising, experimental validation is required to confirm the theoretical predictions made in this study.

Investigation of a new group of low band-gap semiconducting double perovskite K2MgSnZ6 (Z = Cl, Br, & I) materials and their structural, electronic, mechanical, and optical behaviors via DFT study

This study focuses on potassium based double perovskite materials, specifically a series of K2MgSnZ6 (Z = Cl, Br, & I) halide materials. For the investigated materials, all primary calculations were performed using the Full-Potential Linearized Augmented Plane-Wave (FP-LAPW) method, supported by density functional theory (DFT), and implemented in the WIEN2k code. The Gold-Schmidt tolerance factor values confirm the structural stability of the compounds, while the negative values of formation energy indicate the feasibility of experimental synthesis of the studied materials. The lattice constants were observed to increase as the halide element at the ‘Z’ position was replaced by one with a larger ionic radius. The recorded band-gap values were 2.60 eV, 2.00 eV, and 1.37 eV for K2MgSnCl6, K2MgSnBr6, and K2MgSnI6, respectively. After calculating the elastic constants for all K2MgSnZ6 (Z = Cl, Br, & I) materials, it was found that they satisfy the primary conditions for Born stability required for cubic-phase materials: (1) C11 > B > C12, (2) C11 + 2C12 > 0, (3) C11 > 0, (4) C44 > 0, and (5) C11–C12 > 0. The optical parameters of the K2MgSnZ6 (Z = Cl, Br, & I) double perovskite materials suggest that these materials could play a significant role in practical applications such as solar cells, UV detectors, and various optoelectronic devices.

Magnetron sputtered Zn-Ta2O5 thin films for electronic, thermoelectric, and optical applications

In the current study, the optical and electronic properties of Zn-Ta2O5 have been investigated as a potential optoelectronic material. Theoretically, the density functional theory was employed to pure and Zn doped Ta2O5 compositions using the Wien2k code. For experimental investigations uniform thin films were fabricated by magnetron co-sputtering technique on the silicon substrate. The optical, thermoelectric, electronic, and morphological properties were studied by relating the outcomes of simulations and experimental results providing the correlation among the findings. Graphs of the total density of states and partial density of states revealed the hybridization between the dopant and host orbitals. The p-d hybridization of O and Ta atoms was shown by the density of states. Structural studies reveal the growth of primary phase identified as orthorhombic Ta2O5. The grain growth of the Zn-Ta2O5 thin films gradually increase as the Zn content was increased and led to more compact film formation. Zn incorporation improves the thermal transport properties by increasing the Seebeck coefficient and reducing thermal conductivity. Band gap values were reduced by increasing the Zn concentration and recorded value was observed as 3.07 eV for Ta2O5 and 1.77 eV for maximum zinc concentration. Optical characteristics are measured in relation to photon energy which shows enhancement by the Zn doping. The outcomes of the current study manifest that these materials provide great potential for thermoelectric and optoelectronic applications.

Exploring optoelectronic, optical thin films, mechanical and thermal transport properties of bromide double perovskites Rb2Ag(Ga/In)Br6 for photovoltaic and thermoelectric applications

Lead-free double halide perovskites like Rb2Ag(Ga/In)Br6 have demonstrated themselves potential candidates in solar cell research owing to their environmental friendliness, stability, and exceptional performance. This study comprehensively analyzes the structural, mechanical, optoelectronic and optical coating features, as well as thermodynamic and thermoelectric properties of two Rb2AgGaBr6 and Rb2AgInBr6 compounds. Using the Wien2k code with GGA + mBJ exchange-correlation potentials, we confirm their structural stability in cubic phase Fm-3m and identifying them as direct band gap semiconductors (Γ → Γ) of 0.38 eV and 1.0644 eV, respectively. Then, optical analysis reveals broad absorption bands across visible and ultraviolet wavelengths, making them suitable for photovoltaic absorbers. Finally, the thermoelectric investigations under varying temperatures show favourable properties, such as a high Seebeck coefficient with poor electronic thermal conductivity. This also yields exceptional value (0.96 and 0.994 for Rb2AgGaBr6, Rb2AgInBr6, respectively) of figure of merit (ZT) at room temperature and chemical potential μ-μ0 = - 0.09eV near the Fermi energy level, enhancing their potential for thermoelectric applications. These findings underscore the versatility and promising future of Rb2Ag(Ga/In)Br6 as important semiconductors processing for optoelectronic, thermoelectric, and mechanical devices.

Structural and optoelectronic study of MgLiX3 (X= Cl, Br, and I) halide perovskites: A DFT approach

This article presents in-depth information on the structural and optoelectronic properties of MgLiX3 (X = Cl, Br, and I) perovskites, and it suggests that MgLiX3 perovskites are promising materials for use in a variety of optoelectronic gadgets. The structural and optoelectronic properties of the compounds are determined utilizing first-principles calculations, with the density functional theory applied through the WIEN2k code. The structural stability was verified by computing the formation energy and binding energy. This study investigated the behavior of electronic conductivity and determined the bandgap values by employing TB-mBJ, which are 3.354 eV (MgLiCl3), 1.728 eV (MgLiBr3), and 0.067 eV (MgLiI3). Furthermore, optical properties such as absorption coefficient, reflectivity, conductivity, loss function, dielectric function, refractive index, and extinction coefficient were calculated and analyzed. In the visible range, MgLiBr3 and MgLiI3 exhibit their primary highest peaks of the absorption coefficient, which are 8.8 × 104 cm−1 for MgLiBr3 and 7.7 × 104 cm−1 for MgLiI3. On the other hand, MgLiCl3 demonstrates its initial highest peaks in the UV range, that is, 9 × 104 cm−1. The findings indicate that among the compounds studied, MgLiBr3 shows promise as a candidate for manufacturing solar cell devices based on the SQ limit, bandgap for typical perovskites (within 0.8–2.2 eV), and absorption in the visible range. MgLiCl3 is suitable for manufacturing several optoelectronic devices, such as laser diodes (LDs) and UV sensors due to having a high absorption coefficient in the ultraviolet region. With its low energy bandgap and high absorption coefficient in the IR to VR regions, MgLiI3 is well-suited for manufacturing photodetectors, LEDs, and other optoelectronic devices.

Effects of metals (X = Pd, Ag, Cd ) on structural, electronic, mechanical, thermoelectric and hydrogen storage properties of LiXH3 perovskites

Using the WIEN2K code, the hydrogen storage capabilities of lithium compositions like LiXH3 (X = Pd, Ag, Cd) hydrides are examined. Structural, electronic, mechanical, thermoelectric, and hydrogen storage properties of these hydrides are analyzed using first-principles simulations. Structural analysis of these compositions reveals that the hydrides are stable and belong to the cubic space group number (221 Pm-3 m). The thermodynamic stability of these hydrides are given in terms of formation energies and stability is checked through phonon dispersion curves. The purpose of the study is to calculate formation energy and breakdown temperature to determine stability of these hydrides. The metallic nature of all compositions are confirmed by band plots and density of states. The elastic properties are calculated to check the applicability of these compositions for applications involving hydrogen storage. The present paper represents the initial theoretical approach towards the future exploration of these materials for hydrogen storage applications.

Studying the optical and electronic properties of Eu-doped CdSe phosphors using first principles calculations incorporating the spin orbit coupling method of DFT

We studied the electronic and optical properties of pure and Eu-doped CdSe phosphor materials using the first-principles calculation method, which is a feature of Density Functional Theory. The FP-LAPW method was employed for the study as incorporated in the Wien2k code. The GGA + U + SOC method of DFT was used for the first time in our study to investigate the electronic as well as optical characteristics of Eu-doped CdSe materials. Eu doping was done in two different ratios to study the effects of altered dopant concentration. The doping increased the band gap of the pure CdSe parental material. The calculated band gaps in our study were 0.42 eV for pure CdSe, 0.67 eV for a single Eu atom doped in CdSe, and 1.64 eV for two Eu atoms doped in CdSe. The measured electronic and optical characteristics of undoped i.e, pure CdSe and Eu-doped CdSe showed that the doping significantly changed the optical behavior of CdSe, which may be useful for applications in phosphor-converted LEDs.

Study of Optoelectronic, Magnetic, and Thermoelectric Properties of Sr2XOsO6 (X = Y, Lu, Sc) Double Perovskites for Spintronic and Data Storage Devices

Advancement in electronic device miniaturization coupled with the precise control over their electromagnetic and transport properties, holds great promise for realizing practical quantum computing devices. Double perovskites, known for their stability, non-toxicity, and spin-polarized characteristics, are particularly appealing for spintronics applications. In this communication, we investigate the role of 6d-electrons of Os in regulating the magnetic properties in Sr2XOsO6 (X = Y, Lu, Sc) using theoretical methods with the WIEN2k code. The computed formation energies (-3.04, -2.91, and -2.82 eV) confirm the thermodynamic stability of these compositions. Analysis of the band structures and DOS exhibit ferromagnetic semiconducting character, elucidated through exchange constants and energies. This computation highlights the essential role of basic hybridization processes, crystal field effects, and exchange energy in generating ferromagnetic character driven by electronic spin. The analysis of optical behavior against photon energy (eV) reveals the maximum absorption in the UV region. Furthermore, the calculated values of σ/τ, ke/τ, S, χ, PF, and ZT in the temperature range of 200-800 K highlight the potential of these compounds for thermoelectric applications. This comprehensive analysis underscores the suitability of Sr2XOsO6 (X = Y, Lu, Sc) for advanced electronic and spintronic technologies.

Magneto-electronic and optoelectronic attributes of half-Heusler VXPt (X = Br, Se) alloys: A first-principles study

High-spin polarized magnetic materials might be useful in spintronics applications. The spin-polarized magnetic, optical, electronic and structural attributes of half-Heusler VXPt (X = Br, Se) alloys were theoretically explored and calculated using the WIEN2k code. The ground states of the structures are optimized, and the bulk moduli and lattice constants are computed. The values obtained from the formation energies show their stability. For VBrPt, an energy gap is present in major and minority spin carriers, while for VSePt, major spin carriers exhibit an energy gap and metallic character is seen in minority spin carriers. The band structures are further illustrated deeply through the investigation of density of states. The electron density graphs depict the ionic bonding in both alloys. The magnetic moments are additionally assessed, and the recorded values support the magnetic characteristics of VBrPt and VSePt. The assessment of how the studied alloys react to light is determined by computing various parameters. The imaginary component and absorption coefficient anticipate substantial light absorption within the visible region. The calculated outcomes unveiled the potential of the examined alloys for applications in spintronics.

Alkali-based half metals as sustainable materials for spin electronics and energy harvesting application — Materials computation

The structural, mechanical, electronic, magnetic, and thermoelectric properties of alkali-based half-Heusler alloys (LiCrGe, LiCrSn, and LiCrPb) are investigated using the Wien2k code. These alloys exhibit half-metallic behavior in both ferromagnetic and antiferromagnetic phases. A phase transition from a stable ferromagnetic phase to a more stable antiferromagnetic phase indicates ductility. In the antiferromagnetic phase, using GGA exchange–correlation functional with 10,000 K-points, a band gap is observed in the spin-up state, with band gap energies of 0.9367 eV, 0.7762 eV, and 0.7913 eV, respectively. The alloys have a spin magnetic moment of −3μB, consistent with the Slater–Pauling rule. They also exhibit high Curie temperatures and 100% spin polarization in the spin-down state. The alloys LiCrZ (Z = Ge, Sn, Pb) shows promising thermoelectric behavior. Using the BolzTrap package, we observed, high Seebeck coefficient, electrical conductivity, low thermal conductivity, and enhanced power factor. The p-type LiCrZ (Z = Ge, Sn, Pb) compounds show thermoelectric figure of merit of 0.52, 0.76, and 0.84 at 1200 K, while n-type compounds have figure of merit of 0.56, 0.65, and 0.80 at the same temperature. These properties make these materials promising for spintronic and thermoelectric applications.

Enhanced optoelectronic and thermoelectric properties of half Heusler compounds KXSb (X = Be, Mg, Ca and Sr): A first principle study

In the present paper, structural, electronic, elastic, thermodynamic, optical, and thermoelectric properties of h-H alloys KXSb (X = Be, Mg, Ca, and Sr) are investigated for the first time. These properties were explored using quantum mechanical model – the density functional theory (DFT) with both GGA-PBE and TB-mBJ exchange-correlation functional. The Boltzmann transport equations and the Full Potential Linearized Augmented Plane wave (FP-LAPW) approach, as built into the WIEN2k code, are used to investigate these properties. The band structures and density of states (DOS) are also studied. The half-Heusler compounds show semiconductor properties with both the GGA and mBJ methods, while the KBeSb alloy exhibits metallic nature under the GGA-PBE approach. The elastic and thermo dynamical properties were also investigated, and the results revealed that the compounds are mechanically and thermally stable. The observed high Debye temperature (ϴD) implies that the alloy is harder and possesses a significant Debye sound velocity. The current paper highlights the optical and thermoelectric applications of the alloys. At 900 K, KCaSb exhibits maximum power factors of 8.83 × 1011 (W/mK2s) with the GGA-PBE method and 8.19 × 1011 (W/mK2s) with the TB-mBJ approach.

Study of electronic, mechanical, optical, and thermoelectric properties of stable double perovskites Cs2K(Ga/In)I6 for solar cells renewable energy

Double perovskites are exceptional materials for thermoelectric and optoelectronic applications in pursuing green energy. In this study, a comprehensive analysis of Cs2K(Ga/In)I6 has been conducted, focusing on its mechanical, electronic, optical, and thermoelectric properties by using wien2k, BoltzTraP, ShengBTE, and Phonopy codes. The stability of these compounds has been ensured by considering the tolerance factor, formation energy, phonon spectra, and elastic constants. The elastic and thermophysical properties, including ductility, anisotropy, Debye temperature, and melting temperature, are reported to be noteworthy. The band gaps of Cs2K(Ga/In)I6, measured to be 1.92 and 2.08 eV, indicate the presence of absorption bands in both the visible and ultraviolet regions. Significant absorbance, polarization, low optical reflectivity, and energy loss have been discussed in relation to photovoltaic applications. In addition, the transport characteristics are examined by analyzing the Seebeck coefficient and thermal and electrical conductivities. Due to their high figure of merit and exceptionally low lattice thermal conductivity at room temperature, these materials are highly recommended for thermoelectric generators.

First-principles study of optoelectronic and thermoelectric aspects of novel zintl phase SrAg2X2 (X = S, Se, Te) alloys for green energy applications

This work comprehensively investigates the solar energy harvesting and thermoelectric capabilities of innovative Zintl phase SrAg2X2 (X = S, Se, Te) alloys. Herein, the analysis of the structural, optoelectronic, and thermoelectric characteristics of Zintl SrAg2X2 (X = S, Se, Te) compounds has been conducted utilizing the WIEN2k code. The formation energy has been evaluated to elaborate the thermodynamic stability of Zintl compounds. The materials demonstrate characteristics of semiconductors, with anticipated band gap values of 1.78 eV for SrAg2S2, 1.63 eV for SrAg2Se2, and 1.50 eV for SrAg2Te2. The optical characteristics have been examined to assess the potential use of these phases in optoelectronic and photovoltaic systems. The standard Boltzmann transport theory has been used to analyze thermoelectric parameters concerning temperature and chemical potential. Thermoelectric features have also verified the p-type characteristics of these semiconductors. Considerably higher predicted values of the power factor and higher figure of merit demonstrate the capability of thermal energy conversion. Consequently, these outstanding optoelectronic and thermoelectric aspects values indicate that this class of materials may be highly suitable for use in solar and thermoelectric systems.

Unveiling the energy driven potential Sc-based double perovskite through comprehensive DFT screening on physical, optoelectronic and transport characteristic of Sr2ScAsO6 compound

Recently, double perovskites have been emerged as promising candidates due to their enthralling electronic as well as thermoelectric properties. In our present investigation, we have made a systematic effort to evaluate the optical properties along with elastic, mechanical and thermoelectric properties of Sr2ScAsO6 using DFT tactics as implemented with WIEN2k code. The exchange - correlation potential has been treated with various approximations like LDA, PBE-GGA, WC-GGA and PBE-sol GGA. The formation energy, cohesive energy and tolerance factor have been computed for the studied double perovskite to confirm its thermodynamic as well as structural stability in the cubic phase. The ductility as well as brittleness of the compound have been checked by evaluating the B/GH and Poisson's ratios. The value of band gap is found to be 2.147 eV with PBE-GGA + TB-mBJ method, which is the accurate mode of band gap computations. The spin-orbit coupling effect and its exclusion were considered during the calculations. The temperature and pressure dependency of thermodynamic properties have been studied with the aid of modified-Gibbs2 model. The thermoelectric behaviour of the studied double perovskite has been explored and found to hold a power factor of 12.2 × 1012 W m−1 K−2 s−1 at 1200 K. As these compositions have high room temperature figure of merit values and recorded values of 0.035, they are also suitable for application in thermoelectric devices.

First-principles investigation of electronic, structural, and magnetic properties of Si substituted cerium phosphide compounds CeSixP1-x

Cerium compounds have invited enough attention from scientists and researchers with respect to practical and fundamental implications having exotic physical, electronic, and magnetic properties like the kondo effect, anisotropic magnetic order, giant Hall effect and superconductivity. Hereby, we describe the mechanical stability and present the electronic, structural, and magnetic properties of new silicon-doped alloys of Cerium Phosphide with generic formula CeSixP1-x (x=0, 0.25, 0.5, 0.75 and 1.0) by using Wien2k code through DFT formalism. The simulation employs generalized gradient approximation through Perdew Bruke Ernzerhof with spin mode. The computed variables are lattice constants, volume, bulk modulus, pressure derivatives, and energy for structural studies. The partial and total densities of states and electronic energy band structures are calculated for electronic studies of these compounds. The magnetic properties of these compounds are described by computing spin magnetic moments. These doped alloys are predicated on being structurally stable, metallic, and non-magnetic materials.

First-principles investigation of structural, electronic, optical and thermoelectric performance of stable inorganic double perovskites A2AlAgBr6 (A=K, Rb, Cs) for energy harvesting

In this work, the structural, electronic, optical and thermoelectric properties of Cs2AlAgBr6, K2AlAgBr6 and Rb2AlAgBr6 have been investigated using WIEN2k code. All the three double perovskites show stability. The stability is confirmed by calculating their formation energy, tolerance factor and molecular dynamic simulations. The electronic properties revealed the understudy compounds as semiconductors of direct band gap of 2.62, 2.61 and 2.59 eV for Cs2AlAgBr6, K2AlAgBr6 and Rb2AlAgBr6, respectively. The absorption band of our compounds is mostly in the ultraviolet energy range which is particularly significant for optoelectronic devices. The studied double perovskites exhibit a large Seebeck coefficient and electrical conductivity, which is significant for the high figure of merit. These properties make them particularly suitable for thermoelectric (TE) devices and other photovoltaic applications, as their high figure of merit at low temperatures opens up new possibilities for these materials.

Ab initio insight into the physical properties of new ferroelectric perovskite oxide materials XGeO3 (X = Sr, Ca)

The investigation of structural stability, electronic, mechanical, spontanous polarization, and thermodynamic properties of simple cubic perovskite oxides XGeO3 (X =Sr, Ca) has been performed through density functional theory as introduced in Wien2K code. The tolerence factor, Born criteria, and phonon dispersion confirm the stability and the formation of both materials in the ideal cubic structure. Additionally, the application of nmBJ approach in electronic properties shows an exceptional semiconducting aspect. The strain effect on spontaneous polarization of XGeO3 (X =Sr, Ca) perovskites presents an excellent ferroelectric behavior. The thermodynamic parameters such as volume, bulk modulus, thermal expansion coefficient, Debye temperature, Gibbs free energy, enthalpy, heat capacities, and Gruneisen, have been ¨ calculated and discussed with a wide range of pressures (0−20 GPa) and temperatures (0−1000 K). Based on the exceptional semiconducting nature and significant spontaneous polarization, the studied materials can be considered as ferroelectric materials, which make them as a suitable candidates in ferroelctric devices.

DFT study of the electronic, optical and elastic properties of Cu2-xAgxMgSnS4 (x=0, 0.5, 1, 1.5, 2) alloys using TB-mBJ+U potential

In this study, we have conducted first-principles computations on the promising photovoltaic materials Cu2-xAgxMgSnS4 (x = 0, 0.5, 1, 1.5, 2). To determine the electronic characteristics of Cu2-xAgxMgSnS4(x = 0, 0.5, 1, 1.5, 2) in kesterite and stannite phases, we have used the Wien2k code based on density functional theory with the generalised gradient approximation (GGA) and modified Becke-Johnson (TB-mBJ) exchange potential. The results obtained by TB-mBJ likewise fall short of the experimental findings, like GGA and LDA. To get a comparable bandgap value with the experimental results, we have employed the TB-mBJ potential coupled with the Hubbard U correction (TB-mBJ + U), resulting in a more accurate representation of the pd hybridization. Electronic structure calculation reveals Cu2-xAgxMgSnS4(x = 0, 0.5, 1, 1.5, 2) materials as direct bandgap semiconductors, with band gaps ranging from 1.477 eV to 2.38 eV. The computed elastic constants confirm the mechanical stability of all materials. Additionally, we explored optical properties essential for their potential as absorber layers in photovoltaic applications, such as the imaginary and real components of the dielectric function, absorption coefficient, refractive index, reflectivity, and extinction coefficient. These predicted parameters provide valuable insights for researchers, facilitating further investigations into the photovoltaic potential of Cu2-xAgxMgSnS4 materials.

Structural, electronic, optical, and thermoelectric features of Rb2XSbX’6 (X= Ag, Cu; X’= Cl, Br): Ab-initio calculations

This study investigates the electronic, optical, and thermoelectric properties of lead-free double halide perovskite materials, Rb2XSbX'6, through first-principles calculations employing Density Functional Theory (DFT) and the Wien2k code, complemented by Boltzmann transport theory. By substituting X with Ag or Cu and X’ with Cl or Br in Rb2XSbX’6, we uncover interesting properties. Rb2AgSbBr6, Rb2AgSbCl6, Rb2CuSbCl6, and Rb2CuSbBr6 exhibit low indirect band gaps of 1.18 eV, 2.17 eV, 1.22 eV, and 0.87 eV, respectively, alongside high absorption in the visible region. The studied compounds sustained a high level of structural and thermodynamic stability, which was confirmed by their high bulk modulus and negative formation energy. Furthermore, extensive values were observed for the figure of merit in the thermoelectric study. Given the strong agreement with previous research, these findings position the investigated materials as promising candidates for visible-light solar cell device applications.

The effect of pressure on the structural, optoelectronic and mechanical conduct of the XZnF3 (X= Na, K and Rb) perovskite: First-principles study

By using the DFT approach within the generalized gradient approximation (GGA) adopted in the Wien2k code, the effects of pressure on the structural, electrical and optical characteristics of XZnF3 ([Formula: see text] Na, K and Rb) halide perovskites have been investigated. In the present paper, the unit cell structures of XZnF3 ([Formula: see text] Na, K and Rb) have been optimized. Within the present approximation, the analysis showed indirect bandgaps of those compounds. At 0[Formula: see text]GPa, the density of states (DOS) besides band structures predicted the bandgaps of (2.80, 3.84 and 4.22[Formula: see text]eV) connected to (NaZnF3, KZnF3 and RbZnF[Formula: see text], respectively. These indirect bandgaps increase from (0 to 20[Formula: see text]GPa) with hydrostatic pressure. Regarding the optical properties, the imaginary part [Formula: see text] of the dielectric function, the absorption [Formula: see text], the reflectivity [Formula: see text] and the refractive index [Formula: see text] are determined. The light absorption at the surface begins at critical points corresponding to the threshold energy, their values of (5.00, 5.20 and 5.30[Formula: see text]eV at 0[Formula: see text]GPa) and (5.90, 6.30 and 6.50[Formula: see text]eV at 20[Formula: see text]GPa) related to NaZnF3, KZnF3 and RbZnF3, respectively. The pressure induced in XZnF3 ([Formula: see text] Na, K and Rb) reduces absorption intensity to a remarkable extent, both in the visible and ultraviolet range and the intensity of the reflectivity spectra decreases with increasing pressure. When there is no induced pressure, optical conductivity starts out with lower photon energies and increases as pressure builds up, reaching greater photon energies at pressures of up to 20[Formula: see text]GPa. The mechanical stability of the material studied is verified using the Born stability criteria, the values obtained for the elastic constants verify the stability conditions of XZnF[Formula: see text] Na, K and Rb), improving with applied pressure 0 up to 20[Formula: see text]GPa. NaZnF3 and KZnF3 have slightly higher ductility than RbZnF3 at 0[Formula: see text]GPa, and KZnF3 has a slightly higher ductility than NaZnF3 at 0[Formula: see text]GPa, and higher than RbZnF3 at 20[Formula: see text]GPa. Also, the mechanical stability is verified using the Born stability criteria, where the elastic constants verify the stability conditions. The Cauchy pressure value of XZnF3 ([Formula: see text] Na, K and Rb) perovskite under all the pressures studied is positive, indicating that the ductile nature of perovskite improves and increases with increasing pressure.