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This work explains the first-principle computational inquiry of physical features of BWF3 (W = S and Si) halide-Perovskites compounds. With the aid of the WIEN2K code, our recent computation solely relies on Density Functional Theory (DFT). Using the equation of states made by Birch Murnaghan for optimization. The elastic factors are figure out and used to compute elastic characteristics, we found that both composites are structurally as well elastically stable. These substances exhibit strong resistance to plastic strain and are show ductility, scratch-resistant and anisotropic. BSF3 and BSiF3 are both metal-like substances, according to calculations made using the Tb-mBJ) potential approach. Density of states calculations are recycled to conclude how different energy states are involved in band structures. These compounds' band gap energies make it simple to study various optical characteristics. These chemicals exhibit strong absorption at high energy ranges. The compound BSF3 is transparent to incoming photons at low energies, while the complex BSiF3 is opaque. We have come to the conclusion that the compounds BSF3 and BSiF3 can be employed for high-frequency UV device applications as a result of our study into their optical properties. For the first time, our computational effort is calculated to investigate these substances that have not yet been experimentally proven to our satisfaction.

In the quest for advanced materials with diverse applications in optoelectronics and energy storage, we delve into the fascinating world of halide perovskites, focusing on SiAuF3 and SiCuF3. Employing density functional theory (DFT) as our guiding light, we conduct a comprehensive comparative study of these two compounds, unearthing their unique structural, electronic, elastic, and optical attributes. Structurally, SiAuF3 and SiCuF3 reveal their cubic nature, with SiCuF3 demonstrating superior stability and a higher bulk modulus. Electronic investigations shed light on their metallic behavior, with Fermi energy levels marking the boundary between valence and conduction bands. The band structures and density of states provide deeper insights into the contributions of electronic states in both compounds. Elastic properties unveil the mechanical stability of these materials, with SiCuF3 exhibiting increased anisotropy compared to SiAuF3. Our analysis of optical properties unravels distinct characteristics. SiCuF3 boasts a higher refractive index at lower energies, indicating enhanced transparency in specific ranges, while SiAuF3 exhibits heightened reflectivity in select energy intervals. Further, both compounds exhibit remarkable absorption coefficients, showcasing their ability to absorb light at defined energy thresholds. The energy loss function (ELF) analysis uncovers differential absorption behavior, with SiAuF3 absorbing maximum energy at 6.9 eV and SiCuF3 at 7.2 eV. Our study not only enriches the fundamental understanding of SiAuF3 and SiCuF3 but also illuminates their potential in optoelectronic applications. These findings open doors to innovative technologies harnessing the distinctive qualities of these halide perovskite materials. As researchers seek materials that push the boundaries of optoelectronics and energy storage, SiAuF3 and SiCuF3 stand out as promising candidates, ready to shape the future of these fields.

Al-based fluoroperovskites compounds AlMF3 (M = Cu, Mn) are researched computationally, and their various aspects are examined using TB-MBJ potential approximations for energy generation. This is due to their increasing power conversion efficiency, which has drawn a lot of attention. These compounds are cubic and stable in terms of structure, according to the Birch Murnaghan curve and tolerance factor. Computed are the optimised lattice parameters and the optimal volume Vo of the compounds matching the ideal energies. These compounds are mechanically stable, anisotropic, and ductile, according to the IRelast algorithm's predictions of elastic properties. At (X-M) symmetry points, AlCuF3 and AlMnF3 have a small indirect band gap, with band gaps of −0.54 eV for AlCuF3 and 0.45 eV for AlMnF3, respectively. The AlCuF3 compounds' narrow indirect band gap reveals their metallic character. AlMnF3, however, is a semiconductor. The offering of various elemental states to the conduction and valence bands is calculated using the partial and total density of states (TDOS & PDOS). These compounds exhibit low refractive index, high absorption coefficient, and conductivity at high energy ranges, according to an analysis of their optical properties. These compounds have applications in conducting industries because of the indirect band gap. Here, we used these compounds for the first time and used a computational method to study them, which provides a comprehensive perspective of all the various features.

This research is being conducted to learn more about various compounds and their potential uses in various fields such as renewable energy, electrical conductivity, the study of optoelectronic properties, the use of light-absorbing materials in photovoltaic device thin-film LEDs, and field effect transistors (FETs). AgZF3 (Z = Sb, Bi) compounds, which are simple, cubic, ternary fluoro-perovskites, are studied using the FP-LAPW and low orbital algorithm, both of which are based on DFT. Structure, elasticity and electrical and optical properties are only some of the many features that can be predicted. The TB-mBJ method is used to analyze several property types. An important finding of this study is an increase in the bulk modulus value after switching Sb to Bi as the metallic cation designated as “Z” demonstrates the stiffness characteristic of a material. The anisotropy and mechanical balance of the underexplored compounds are also revealed. Our compounds are ductile, as evidenced by the calculated Poisson ratio, Cauchy pressure, and Pugh ratio values. Both compounds exhibit indirect band gaps (X-M), with the lowest points of the conduction bands located at the evenness point X and the highest points of the valence bands located at the symmetry point M. The principal peaks in the optical spectrum can be understood in light of the observed electronic structure.

This work describes an ab initio principle computational examination of the optical, structural, elastic, electronic and mechanical characteristics of aluminum-based compounds AlRF3 (R = N, P) halide-perovskites. For optimization purposes, we used the Birch–Murnaghan equation of state and discovered that the compounds AlNF3 and AlPF3 are both structurally stable. The IRelast software was used to compute elastic constants (ECs) of the elastic properties. The aforementioned compounds are stable mechanically. They exhibit strong resistance to plastic strain, possess ductile nature and anisotropic behavior and are scratch-resistant. The modified Becke–Johnson (Tb-mBJ) approximation was adopted to compute various physical properties, revealing that AlNF3 and AlPF3 are both metals in nature. From the density of states, the support of various electronic states in the band structures are explained. Other various optical characteristics have been calculated from the investigations of the band gap energy of the aforementioned compounds. These compounds absorb a significant amount of energy at high levels. At low energy levels, the compound AlNF3 is transparent to incoming photons, whereas the compound AlPF3 is somewhat opaque. The examination of the visual details led us to the deduction that the compounds AlNF3 and AlPF3 may be used in making ultraviolet devices based on high frequency. This computational effort is being made for the first time in order to investigate the aforementioned properties of these chemicals, which have yet to be confirmed experimentally.

This paper explains our first-principle computational investigation regarding the structural, optical, elastic, and electrical characteristics of gallium-based GaMF3 (M = Be and Ge) perovskite-type (halide-perovskite) compounds. Our current computation is based on density functional theory (DFT) and is achieved with the help of the WIEN2k code. We used the Birch–Murnaghan equation for optimization; in both compounds, we found that both GaBeF3 and GaGeF3 compounds are structurally stable. For the computation of elastic characteristics, the IRelast package for calculating elastic constants (ECs) is utilized. These compounds are mechanically ductile, scratch-resistant, anisotropic, and mechanically stable, showing huge opposition to plastic strain. The modified Becke–Johnson (TB-mBJ) potential approximation method is used to calculate different physical characteristics and shows that GaGeF3 behaves as a metal, whereas the GaBeF3 compound is insulating in nature. The involvement of various electronic states in band structures is calculated using the theory of the density of states. The different optical properties of these compounds can be studied easily using their band gap energy. At high energy ranges, these substances demonstrate strong absorption. At low energies, the GaGeF3 compound is transparent, while the GaBeF3 compound is opaque to incoming photons. Investigation of the optical characteristics has led us to the conclusion that both GaGeF3 and GaBeF3 compounds can be used for high-frequency ultraviolet device applications. This computational work is considered to be the first time that we can study these compounds, which to our knowledge have not previously been experimentally validated.