#
Structural, Electronic, Elastic, and Optical Characteristics of AgZF_{3} (Z = Sb and Bi) Fluoro-Perovskites: Using a Computational Approach for Energy Generation

^{1}

^{2}

^{3}

^{4}

^{5}

^{*}

## Abstract

**:**

## 1. Introduction

_{3}are typically fluoro-perovskites. The perovskites CaTiO

_{3}were the first materials that exhibit this material’s atomic arrangement. In the structure of a perovskite, there are twelve atoms of cation “A”, and six atoms of B are bound to it. Fluoro-perovskite complexes comprise a special class of ingredients that traverse from insulators to semiconductors with stable crystalline arrangements and exceptional electrical properties. These compounds have gained significant consideration lately due to their critical importance and the fact that they can be used as lens materials in photonic lithography and in radiation dosimeters as scintillating materials. The semiconductor manufacturing [1,2,3] process can recycle them as visual materials in lithography. These substances have generated a lot of discussion in recent years. Numerous studies have looked at the properties of Perovskites compounds, and the majority have come to the conclusion that they are anisotropic [4,5,6]. ABF

_{3}composites have a variety of uses, including as highly efficient photovoltaic components and as excellent energy storage for automobiles and electronic and visual devices [7,8,9]. To create steady fluoro-perovskites, fluorine is mixed with inorganic or organic substances and a group of transition metals. The most practical options are broad gap fluoro-perovskites. These may be coupled to create intricately matched lattice materials with huge bands, allowing for band gap engineering [1]. Their wide energy band gap is characteristic of these molecules. Due to their high potential and weak absorption edges, these compounds can be utilized to create glass in vacuum ultraviolet and ultraviolet wavelengths [10,11]. As shown in the references, new research on fluoro-perovskites has recently been described [12,13,14]. DFT was used by Harmel in reference [15] to investigate the characteristics of barium BaCsF3 fluoro-perovskites, and they came to the conclusion that BaCsF3 is appropriate for use in opto-electronic devices due to its wide-ranging direct bands and ensembles of the unreal component of the insulating characteristics in the ultraviolet region. In their discussion of a few properties of LiBaF3, Daniel et al. [16] discovered that these chemicals are appropriate for storing energy.

_{3}(Z = Sb, Bi), is introduced. These complexes have the capacity to be exploited as optical materials in contemporary electrical technologies. Using the simulation software wien2k, we found that AgBiF

_{3}exhibits a high level of electrical conductivity, making it a viable alternative for conduction in electrical usage. AgSbF

_{3}is a superb option for electrical applications in intermediate energy ranges since it has been found to pass electrical signals with exceptional transparency over restricted energy barriers. To our knowledge, there is little literature on Ag-based fluoro-perovskites regardless of the attention paid to fluoro-perovskites and their use in a number of applications.

## 2. Results and Discussion

#### 2.1. Structural Properties

_{3}(Z = Sb, Bi) crystallizes to construct a Pm3m (#221) cubic perovskite with one composite acting as the unit cell. Z atoms (Z = Sb, Bi) are found at position (1/2,1/2,1/2), while F atoms are found at positions (0,1/2,1/2), (1/2,0,1/2), and (1/2,1/2,0). Ag atoms are found at position (0, 0, 0). Figure 1 illustrates the cubic structures of the Ag-based fluoro-perovskite compounds. The total energy was designed in terms of the unit cell volume around the Vo (the group volume at the balance condition). The optimal volume tactic can be recycled to estimate the structural limitations by utilizing the Birch–Murnaghan equivalence of states [17]. By fitting and obtaining the lowest state characteristics, such as the bulk modulus B, the variation in pressure, and the lattice constant, ao, at equilibrium, we produced logical evaluation curves, shown in Figure 2, of the cell’s bottommost energy at the proper volume. The total minimum energy versus the volume represents the ideal or ground condition, Eo. Vo is the term given to the quantity: it stands for the ideal or bottommost state minimal volume. It is anticipated that the compound with the peak optimized energy will have a more stable structure. The Ao (optimized lattice constant), Eo (optimized ground state energy), Bo (bulk modulus), Vo (optimized volume), and Bo (bulk modulus) are among the ideal structural characteristics that were discovered. Table 1 contains a list of them (derivatives of the bulk modulus vs pressure). Since B decreases as the lattice number increases, these outcomes are consistent with the general tendency of this technique, proving that the estimated values are more true and practical. AgBiF

_{3}is structurally different from AgSbF

_{3}based on the steeper optimization fit curve.

#### 2.2. Electronic Properties

_{3}complexes (Z = Sb, Bi) by establishing the actual band structure diagrams, DOS, and charge distribution diagrams. The band separation of semiconductors and insulating materials can be originated using well-known LDA and GGA computations [17,18]. The main reason for this is the inability of their fundamental geometries to reliably recreate the exchange-correlation technique and its change in charge. The underestimation of the band parting was resolved using the TB-MBJ approach, which has been effectively utilized in many recent publications [15,19,20]. The detected energy band structures for the AgZF

_{3}geometry (Z = Sb, Bi) at equilibrium along directions of great symmetry are provided in Figure 3. The null energy level at the peak of the valence band is chosen to be the Fermi energy, EF. Both compounds are metals because their valence band (VB) peaks and conduction bands greatly overlap. Conduction group minima are positioned at balance point X, whereas lower band peaks are located at balance point M, resulting in an indirect (X-M) for AlAgF

_{3}. AlSF

_{3}, on the other hand, exhibits a metallic nature since its conduction band minima are at “X” and cross the Fermi energy level. In order to better understand the electronic assembly, the TDOS and PDOS (total and partial concentration of states) of AgZF

_{3}complexes (Z = Sb, Bi) are shown in Figure 4. The vertical dashed lines at EF = 0.0 eV represent the Fermi energy region, whereas the DOS ranges from −6.0 to 6.0 eV. While the valance band is to the left of EF, the conduction band of the DOS is to the right. The F-tot, F-p, and Ag-d states are all in the valence band for AgBiF

_{3}, with energies varying from −4.20 to −6.40 eV and 0.0 to −2.50 eV, contributing prominently.

_{3}, F-tot, Ag-tot, F-p, and Ag-d make the largest contributions in on the left-hand side of the band, with the energy changing from −3.20 to −5.40 eV, from −3.8 to −5.40 eV, from −3.20 to −5.40 eV, and from −3.80 to −5.40 eV respectively. Similarly, in the conduction band of the same compound, the chief influence emanates from Sb-p, whereas the F-tot in the energy varies from 0.0 to 1.0 eV for both states, as illustrated in Figure 4.

#### 2.3. Elastic Properties

_{11}, C

_{12}, and C

_{44}due to the cubic crystal lattice symmetry. Table 2 lists these independent constants in summary form. The subsequent requirements of the flexible factors must be met in order for the cubic crystal structure to be mechanically stable: C

_{11}− C

_{12}> 0; B > 0; C

_{11}> 0; C

_{44}> 0; C

_{11}+ 2 C

_{12}> 0 [22]. Here, the elastic constants were measured. The elastic stability of our compounds is revealed by their Cij values. AgSbF

_{3}has a C

_{11}of 46.02 GPa, which is lower than AgBiF

_{3}value of 69.74 GPa. AgBiF

_{3}is therefore harder than AgSbF

_{3}. Elastic anisotropy, or crystal A, which is particularly applicable in engineering studies, is closely associated with a material’s capacity to develop minute cracks. We determined the A (anisotropy feature) to compute the flexible anisotropy of these ingredients as follows from the numbers supplied for these elastic factors:

_{44}/(C

_{11}− C

_{12})

_{3}and 8.391 for AgBiF

_{3}, respectively, it is shown that both compounds exhibit a sizable amount of anisotropy. The following formulas must be used to apply elastic constants to obtain the shear modulus G, Young’s modulus E, and Poisson’s ratio v [23,24,25]:

_{11}and C

_{44}represents Cauchy’s pressure and the type of ductility [26]. The material exhibits ductility if the change in C

_{11}and C

_{44}is positive, and it exhibits brittleness if the difference between the two is negative. Both materials have positive Cauchy’s pressures, which are 7.064 GPa for AgSbF

_{3}and 58.64 GPa for AgBiF

_{3}, showing that both materials exhibit ductile properties. Another method to determine if something exhibits brittle behavior or ductility is to use the Pugh ratio, or B/G. If a compound with a large Pugh ratio is assumed to be of extraordinary ductility, the peak worth of the B/G is 1.75 [27]. In the present case, the limiting points for the individual complexes are 10.065 for AgSbF

_{3}and 13.055 for AgBiF

_{3}. AgBiF

_{3}has more ductility than AgSbF

_{3}as a result. To distinguish the ductility and brittleness characteristics of materials, T. Frantsevich et al. [28,29,30] used v (Poisson’s ratio) and described a key value of 0.26. Materials that are brittle have v values that are lower than 0.26, and materials that are ductile have a v values that are higher than 0.26. Both ternary AgZF

_{3}(Z = Sb, Bi) compounds, as shown in Table 2, exhibit v values greater than 0.26, namely, 0.528 for AgSbF

_{3}and 0.447 for AgBiF

_{3}, evidencing their ductility. Regarding AgZF

_{3}(Z = Sb, Bi), our findings demonstrate that the composites are strong, anisotropic, mechanically ductile, and crack-resistant. Based on these results, we can definitely envision applications for their elastic properties in a range of contemporary electronic technologies.

## 3. Optical Properties

#### 3.1. The Refractive Index

_{1}(ω) and ε

_{2}(ω) were used to calculate a number of physical qualities, such as the refractive index η(ω), optical conductivity σ(ω), absorption coefficient I(ω), and reflectivity R(ω). Figure 5 displays the estimated η(ω). The static refractive index, η(0), is at 0 eV and has values of 7.50 and 9.0 for AgBiF

_{3}and AgSbF

_{3}, respectively, according to the refractive index spectrum. The graph of η(ω) for the composites does not match with a slight adjustment, as can be seen in Figure 5. According to Figure 5, AgBiF

_{3}has other refractive index peaks of 2.30 and 2.10 at photon energies of 5.50 and 11.50, respectively, while for AgSbF

_{3}, other refractive index peaks are observed: 2.30 and 2.30 for energies of 4.0 and 6.0 eV, respectively. We can determine how much light the compound has refracted, and specifically if it may be employed in photoelectric applications, by looking at the refractive index value. From Figure 6, it is evident that photons encountered obstacles when they entered the complex as a result of their interaction with electrons; this explains why there are refractive indexes of more than one (η(ω) > 1).

_{3}demonstrates more refraction than AgBiF

_{3.}Every process that increases a material’s electron density also advances its refractive index.

#### 3.2. The Absorption Coefficient

_{3}and AgBiF3. AgSbF

_{3}and AgBiF

_{3}each have the same threshold values, which are 0 and 0 at 0 eV, respectively. AgSbF

_{3}exhibits distinct absorption peaks at energies of 0.8, 4.2, 4.9, 9.5, and 12.5 eV with values of 30, 65, 70, 140, and 100, respectively. In contrast, AgBiF

_{3}exhibits absorption peaks of 35, 80, 82, 50, and 195 at energies of 1.2, 5.5, 6.5, 7.6, and 12.5 eV, respectively. At low energies, the compound AgSbF

_{3}exhibits a low level of absorption and is comparatively transparent. These substances have strong levels of absorption at high energy levels.

#### 3.3. The Reflectivity

_{3}and AgBiF

_{3}are 0.6 and 0.66, respectively. For both compounds, it remains approximately in the same range, up to 1.5 eV. The reflectance of AgSbF

_{3}first drops to 0.01 at 2.5 eV, then climbs to a peak value of 0.4 at 5.0 eV, then drops to 0.0 at 6.0 eV, and so on: as the photon energy increases, its reflectivity surges. The AgBiF

_{3}compound has distinct peaks at 5.5, 6.5, and 12.6 eV, with values of 0.25, 0.31, and 0.35, respectively. As the photon energy increases, the reflectivity of AgBiF

_{3}increases as well. AgSbF

_{3}is more transparent than AgBiF

_{3}in the energy ranges of 0 to 1.5 eV, 3 to 5.5 eV, and 8.2 to 12.5 eV because AgSbF

_{3}has a much lower reflectance than AgBiF

_{3}in these ranges. The transparency of the materials suggests that these complexes can be employed to create lenses.

#### 3.4. Optical Conductivity

_{3}, we observed the following peaks: 3000, 1500, and 4900 at 4.2, 7.3, and 9.5 eV, respectively. However, for AgBiF

_{3}, the peaks are 3300, 1400, and 5900 at 5.9, 7.5, and 12.4 eV, respectively. We discovered that in comparison to AgSbF

_{3}, the compound AgBiF

_{3}is visually more conductive at a higher energy, while in the energy range of 8.5 to 11.2 eV, AgSbF

_{3}has more conductivity.

## 4. Computational Methodology

_{3}(Z = Sb, Bi) compounds and F are 2.00, 1.87, and 2.5 atomic units (au). The Fourier expansion charge density was decreased to Gmax = 13, while the sp herical harmonics were increased within the muffin-tin spheres to lmax = 11(au). The self-consistent field computations are said to meet when the whole energy falls inside the energy range 0.001Ry. By comparing the curves of energy and volume to the electronic position equation put forth by Birch and Murnaghan [38], we were able to obtain the physical parameters. IRelast was used to calculate the flexible numbers for the cubic crystal equilibria, and these data were then applied to analyze the elastic details [41,42].

## 5. Conclusions

_{3}(Z = Sb, Bi). These are the most accurate and original results. We came to the conclusion that the AgZF

_{3}(Z = Sb, Bi) materials are cubically and structurally stable on the basis of their ideal structural parameters. Using the IRelast program, it was possible to forecast elastic parameters such as Young’s modulus, the Pugh ratio, anisotropy factor, Poison’s ratio, ductility, and the Cauchy pressure. These findings reassure us that these materials can be applied to a wide range of modern electrical systems. Using the TB-MBJ potential approximation method, we examined at the fundamental electrical characteristics of the relevant chemicals. We found that both the compounds are metal, and both have an indirect band gap with symmetry points (X-M). The primary sources of the valence band in the DOS are the F-tot, F-p, and Ag-d states, which are all in the valence band for AgBiF

_{3}, have energies ranging from −4.02 to −6.40 eV and from 0 to −2.50 eV, and make prominent contributions. Bi-p, F-tot, and Bi-tot make small contributions in the conduction band in the energy range from 0.0 to 1.00 eV for the same compound. For AgSbF

_{3}, F-tot, Ag-tot, F-p, and Ag-d make the largest contributions in the valance band in the energy ranges from −3.20 to −5.40 eV, from −3.80 to −5.40 eV, from −3.20 to −5.40 eV, and from −3.80 to −5.40 eV, respectively. Similarly, in the conduction band for the same compound, the major contribution comes from Sb-p, whereas the F-tot in the energy range from 0 to 1.00 eV for both the states is as illustrated in Figure 4.

## Author Contributions

## Funding

## Institutional Review Board Statement

## Informed Consent Statement

## Data Availability Statement

## Acknowledgments

## Conflicts of Interest

## Sample Availability

## References

- Nishimatsu, T.; Terakubo, N.; Mizuseki, H.; Kawazoe, Y.; Pawlak, D.A.; Shimamura, K.; Fukuda, T. Band Structures of Perovskite-Like Fluorides for Vacuum-Ultraviolet-Transparent Lens Materials. Jpn. J. Appl. Phys.
**2002**, 41, L365–L367. [Google Scholar] [CrossRef] - Dotzler, C.; Williams, G.V.M.; Edgar, A. RbCdF
_{3}:Mn_{2+}: A potential ultraviolet dosimeter material. Appl. Phys. Lett.**2007**, 91, 181909. [Google Scholar] [CrossRef] - Vaitheeswaran, G.; Kanchana, V.; Kumar, R.S.; Cornelius, A.; Nicol, M.; Svane, A.; Delin, A.; Johansson, B. High-pressure structural, elastic, and electronic properties of the scintillator host material KMgF
_{3}. Phys. Rev. B**2007**, 76, 14107. [Google Scholar] [CrossRef] - Hayatullah; Naeem, S.; Murtaza, G.; Khenata, R.; Khalid, M. First principle study of CsSrM
_{3}(M = F, Cl). Phys. B Condens. Matter**2013**, 414, 91–96. [Google Scholar] [CrossRef] - Mubarak, A. Ab initio study of the structural, electronic and optical properties of the fluoropervskite SrXF
_{3}(X = Li, Na, K and Rb) compounds. Comput. Mater. Sci.**2014**, 81, 478–482. [Google Scholar] [CrossRef] - Mubarak, A.; Al-Omari, S. First-principles calculations of two cubic fluoropervskite compounds: RbFeF
_{3}and RbNiF_{3}. J. Magn. Magn. Mater.**2015**, 382, 211–218. [Google Scholar] [CrossRef] - Khan, R.; Althubeiti, K.; Algethami, M.; Rahman, N.; Sohail, M.; Mao, Q.; Zaman, Q.; Ullah, A.; Ilyas, N.; Afzal, A.M.; et al. Observation of Quan-tum Criticality in Antiferromagnetic based (Ce1−xYx)
_{2}Ir_{3}Ge_{5}Kondo-Lattice System. J. Magn. Magn. Mater.**2022**, 556, 169361. [Google Scholar] [CrossRef] - Dimov, N.; Nishimura, A.; Chihara, K.; Kitajou, A.; Gocheva, I.D.; Okada, S. Transition metal NaMF3 compounds as model systems for studying the feasibility of ternary Li-M-F and Na-M-F single phases as cathodes for lithium–ion and sodium–ion batteries. Electrochim. Acta
**2013**, 110, 214–220. [Google Scholar] [CrossRef] - Husain, M.; Sohail, M.; Rahman, N.; Khan, R.; Khan, A.A.; Elansary, H.O.; El-Abedin, T.K.Z.; Mahmoud, E.A.; Abdelmohsen, S.A.M.; Khan, A.Z. Exploring the exemplary structural, electronic, optical and elastic nature of inorganic ternary cubic fluoroperovskites XBaF
_{3}(X = Al and Tl) employing the accurate TB-mBJ approach. Sci. Semicond. Sci. Technol.**2022**, 37, 075004–075014. [Google Scholar] [CrossRef] - Shimamura, K.; Fujita, T.; Sato, H.; Bensalah, A.; Sarukura, N.; Fukuda, T. Growth and Characterization of KMgF
_{3}Single Crystals by the Czochralski Technique under CF_{4}Atmosphere. Jpn. J. Appl. Phys.**2000**, 39, 6807–6809. [Google Scholar] [CrossRef] - Bensalah, A.; Shimamura, K.; Nakano, K.; Fujita, T.; Fukuda, T. Growth and characterization of LiSrGaF
_{6}single crystal. J. Cryst. Growth**2001**, 231, 143–147. [Google Scholar] [CrossRef] - Husain, M.; Ahmad, M.S.; Rahman, N.; Sajjad, M.; Rauf, A.; Habib, A.; Mahmood, H.; Nisar, M.; Hussain, A.; Imran, M.; et al. First principle study of the structural, electronic, and Mechanical properties of cubic fluoroperovskites: (ZnXF
_{3}, X = Y, Bi). Fluoride**2020**, 53, 657–667. [Google Scholar] - Rahman, N.; Husain, M.; Yang, J.; Sajjad, M.; Ahmad, M.S.; Habib, A.; Rauf, A.; Haq, M.U.; Saddique, J.; Nisar, M.; et al. Theoretical investigation of the structural, electronic, and mechanical properties of the magnesium-based fluoroperovskite compounds XMgF
_{3}(X=Ga, Al, In). Fluoride**2020**, 53, 542–553. [Google Scholar] - Rahman, N.; Husain, M.; Yang, J.; Sajjad, M.; Murtaza, G.; Haq, M.U.; Habib, A.; Zulfiqar; Rauf, A.; Karim, A.; et al. First principle study of structural, electronic, optical and mechanical properties of cubic fluoro-perovskites: (CdXF
_{3}, X = Y, Bi). Eur. Phys. J. Plus**2021**, 136, 374. [Google Scholar] [CrossRef] - Harmel, M.; Khachai, H.; Haddou, A.; Khenata, R.; Murtaza, G.; Abbar, B.; Bin Omran, S.; Khalfa, M. Ab initio study of the mechanical, thermal and optoelectronic properties of the cubic CsBaF
_{3}. Acta Phys. Pol.**2015**, 128, 34–42. [Google Scholar] [CrossRef] - Daniel, D.J.; Madhusoodanan, U.; Nithya, R.; Ramasamy, P. Irradiation effect on luminescence properties of fluoroperovskite single crystal (LiBaF
_{3}:Eu_{2+}). Radiat. Phys. Chem.**2013**, 96, 135–139. [Google Scholar] [CrossRef] - Charifi, Z.; Baaziz, H.; Hassan, F.E.H.; Bouarissa, N. High pressure study of structural and electronic properties of calcium chalcogenides. J. Phys. Condens. Matter
**2005**, 17, 4083–4092. [Google Scholar] [CrossRef] - Ali, M.A.; Alam, N.; Meena; Ali, S.; Dar, S.A.; Khan, A.; Murtaza, G.; Laref, A. A theoretical study of the structural, thermoelectric, and spin-orbit coupling influenced optoelectronic properties of CsTmCl
_{3}halide perovskite. Int. J. Quant. Chem.**2020**, 120, 26141. [Google Scholar] [CrossRef] - Mohamed, A.; El Houssine, A.; Nejmaa, F.; Ibrahim, B. Ab-initio study of electronic, optical and thermoelectric properties of TiO
_{2}phases using mBJ approximation. In Proceedings of the 2020 IEEE 6th International Conference on Optimization and Applications, ICOA, Beni Mellal, Morocco, 20–21 April 2020; pp. 1–5. [Google Scholar] - Mehl, M.J. Pressure dependence of the elastic moduli in aluminum-rich Al-Li compounds. Phys. Rev. B
**1993**, 47, 2493–2500. [Google Scholar] [CrossRef] - Wang, J.; Yip, S.; Phillpot, S.R.; Wolf, D. Crystal instabilities at finite strain. Phys. Rev. Lett.
**1993**, 71, 4182–4185. [Google Scholar] [CrossRef] - Hill, R. The Elastic Behaviour of a Crystalline Aggregate. Proc. Phys. Soc. Sect. A
**1952**, 65, 349. [Google Scholar] [CrossRef] - Voigt, W. Lehrbuch der Kristallphysik (Textbook of Crystal Physics); BG Teubner: Leipzig/Berlin, Germany, 1928. [Google Scholar]
- Russ, A. Computation of the yield point of mixed crystals due to hiring for single crystals. Mater. Phys.
**1929**, 9, 49–58. [Google Scholar] - Pettifor, D. Theoretical predictions of structure and related properties of intermetallics. Mater. Sci. Technol.
**1992**, 8, 345–349. [Google Scholar] [CrossRef] - Pugh, S.F. XCII. Relations between the elastic moduli and the plastic properties of polycrystalline pure metals. Lond. Edinb. Dublin Philos. Mag. J. Sci.
**1954**, 45, 823–843. [Google Scholar] [CrossRef] - Frantsevich, I. Elastic Constants and Elastic Moduli of Metals and Insulators; Reference Book; Naukova Dumka: Kiev, Ukraine, 1982. [Google Scholar]
- Penn, D.R. Electron mean-free-path calculations using a model dielectric function. Phys. Rev. B
**1987**, 35, 482–486. [Google Scholar] [CrossRef] - Frisch, M.J.; Trucks, G.W.; Schlegel, H.B.; Scuseria, G.E.; Robb, M.A.; Cheeseman, J.R.; Scalmani, G.; Barone, V.; Petersson, G.A.; Nakatsuji, H.; et al. Gaussian 16 Revision C.01; Gaussian, Inc.: Wallingford, CT, USA, 2016. [Google Scholar]
- Tao, P.; Liu, S.; Wong, W. Phosphorescent Manganese(II) Complexes and Their Emerging Applications. Adv. Opt. Mater.
**2020**, 8, 2000985. [Google Scholar] [CrossRef] - Madsen, G.K.; Blaha, P.; Schwarz, K.; Sjostedt, E. Efficient linearization of the augmented plane-wave method. Phys. Rev. B
**2001**, 64, 195134. [Google Scholar] [CrossRef] - Maqbool, M.; Ahmad, I.; Richardson, H.; Kordesch, M. Direct ultraviolet excitation of an amorphous AlN: Praseodymium phosphor by codoped Gd
^{3+}cathodoluminescence. Appl. Phys. Lett.**2007**, 91, 193511. [Google Scholar] [CrossRef] - Murtaza, G.; Ahmad, I. Shift of indirect to direct bandgap and optical response of LaAlO
_{3}under pressure. J. Appl. Phys.**2012**, 111, 123116. [Google Scholar] [CrossRef] - Murtaza, G.; Ahmad, I.; Amin, B.; Maqssod, J.; Afaq, A.; Maqbool, M.; Khan, I.; Zahid, M. Investigation of structural and optoelectronic properties of BaThO
_{3}. Opt. Mater.**2011**, 33, 553–557. [Google Scholar] [CrossRef] - Saddique, J.; Husain, M.; Rahman, N.; Khan, R.; Zulfiqar; Iqbal, A.; Sohail, M.; Khattak, S.A.; Khan, S.N.; Khan, A.A.; et al. Modeling structural, elastic, electronic and optical properties of ternary cubic barium based fluoroperovskites MBaF
_{3}(M = Ga and In) compounds based on DFT. Mater. Sci. Semicond. Process.**2022**, 139, 106345. [Google Scholar] [CrossRef] - Perdew, J.P.; Burke, K.; Ernzerhof, M. Generalized gradient approximation made simple. Phys. Rev. Lett.
**1996**, 77, 3865–3868. [Google Scholar] [CrossRef] - Tran, F.; Blaha, P. Accurate Band Gaps of Semiconductors and Insulators with a Semilocal Exchange-Correlation Potential. Phys. Rev. Lett.
**2009**, 102, 226401. [Google Scholar] [CrossRef] - Murnaghan, F.D. The Compressibility of Media under Extreme Pressures. Proc. Natl. Acad. Sci. USA
**1944**, 30, 244–247. [Google Scholar] [CrossRef] - Jamal, M.; Bilal, M.; Ahmad, I.; Jalali-Asadabadi, S. IRelast package. J. Alloys Compd.
**2018**, 735, 569–579. [Google Scholar] [CrossRef] - Bechhoefer, J. Kramers–kronig, bode, and the meaning of zero. Am. J. Phys.
**2011**, 79, 1053–1059. [Google Scholar] [CrossRef] - Kim, C.C.; Garland, J.; Raccah, P. Modeling the optical dielectric function of the alloy system Al
_{x}Ga_{1−x}As. Phys. Rev. B**1993**, 47, 1876. [Google Scholar] [CrossRef] - Dufek, P.; Blaha, P.; Schwarz, K. Applications of Engel and Vosko’s generalized gradient approximation in solids. Phys. Rev. B
**1994**, 50, 7279–7283. [Google Scholar] [CrossRef]

**Figure 2.**The optimized curve of AgZF

_{3}(Z = Sb, Bi) complexes built in by the Birch–Murnaghan equation.

**Figure 3.**Energy band structures of compounds AgZF

_{3}(Z = Sb, Bi), using the TB-mBJ approximation.

**Figure 4.**Representation of the TDOS and PDOS of the AgZF

_{3}(Z = Sb, Bi) compounds, using the TB-mBJ approximation.

**Table 1.**Optimized structural characteristics of AgZF

_{3}(Z = Sb, Bi) consequent to using the Birch–Murnaghan state vs. volume.

Compounds | a_{o} (Å) | B (GPa) | B’ | V_{0} (a.u^{3}) | E_{0} (Ry) |
---|---|---|---|---|---|

AgSbF_{3} | 4.42 | 66.38 | 5.42 | 583.14 | −24,201.03 |

AgBiF_{3} | 4.45 | 65.34 | 5.08 | 594.10 | −54,396.93 |

**Table 2.**The designed elastic numbers, bulk modulus, anisotropy factor, Young’s modulus, Poison’s ratio, Pugh ratio (B/G), and Cauchy’s pressure for ternary AgZF

_{3}(Z = Sb, Bi) complexes.

Compounds | AgSbF_{3} | AgBiF_{3} |
---|---|---|

C_{11} | 14.61 | 69.74 |

C_{12} | 46.02 | 67.09 |

C_{44} | 7.64 | 11.12 |

G | 6.60 | 5.01 |

A | −0.37 | 8.39 |

v | 0.528 | 0.45 |

B/G | 10.07 | 13.06 |

Disclaimer/Publisher’s Note: The statements, opinions and data contained in all publications are solely those of the individual author(s) and contributor(s) and not of MDPI and/or the editor(s). MDPI and/or the editor(s) disclaim responsibility for any injury to people or property resulting from any ideas, methods, instructions or products referred to in the content. |

© 2023 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/).

## Share and Cite

**MDPI and ACS Style**

Hedhili, F.; Khan, H.; Sohail, M.; Rahman, N.; Khan, R.; Alahmad, W.; Albaqawi, H.S.; Al-Shomar, S.M.; Alsalmi, O.
Structural, Electronic, Elastic, and Optical Characteristics of AgZF_{3} (Z = Sb and Bi) Fluoro-Perovskites: Using a Computational Approach for Energy Generation. *Molecules* **2023**, *28*, 4418.
https://doi.org/10.3390/molecules28114418

**AMA Style**

Hedhili F, Khan H, Sohail M, Rahman N, Khan R, Alahmad W, Albaqawi HS, Al-Shomar SM, Alsalmi O.
Structural, Electronic, Elastic, and Optical Characteristics of AgZF_{3} (Z = Sb and Bi) Fluoro-Perovskites: Using a Computational Approach for Energy Generation. *Molecules*. 2023; 28(11):4418.
https://doi.org/10.3390/molecules28114418

**Chicago/Turabian Style**

Hedhili, Fekhra, Hukam Khan, Mohammad Sohail, Nasir Rahman, Rajwali Khan, Waed Alahmad, Hissah Saedoon Albaqawi, Shereen Mohammed Al-Shomar, and Omar Alsalmi.
2023. "Structural, Electronic, Elastic, and Optical Characteristics of AgZF_{3} (Z = Sb and Bi) Fluoro-Perovskites: Using a Computational Approach for Energy Generation" *Molecules* 28, no. 11: 4418.
https://doi.org/10.3390/molecules28114418