Investigation of Structural, Mechanical, Optoelectronic, and Thermoelectric Properties of BaXF₃ (X = Co, Ir) Fluoro-Perovskites: Promising Materials for Optoelectronic and Thermoelectric Applications

Abstract

Coded within Wien2K, we carry out DFT-based calculations for investigations of the structural, elastic, optoelectronic, and thermoelectric properties of BaXF3 (X = Co, Ir) fluoro-perovskites. The Birch–Murnaghan fit to the energy-vs-volume data and formation energy shows that these fluoro-perovskites are structurally stable. The phonon calculation confirms the thermodynamic stability, while the relation between elastic constants such as C 11 – C 12 > 0, C 11 > 0, C 11 + 2C 12 > 0, and B > 0 validates the mechanical stability of the compounds. BaIrF3 exhibits a strong ability to endure compressive and shear stresses. BaCoF3 shows a weaker capacity of withstanding changes in volume, attributed to a lower bulk modulus. Demonstrating a higher G-modulus of rigidity than the BaIrF3, BaCoF3 demonstrates stronger resistance to change the shape and both compounds are found to be anisotropic and brittle. The determined band structure profiles reveal that both BaCoF3 and BaIrF3 demonstrate a metallic nature. In addition, the metallic nature of BaCoF3 and BaIrF3 is reinforced by the density-of-states (DOS) study, where Co and F atoms contribute significantly to the total DOS in the valence band in the case of BaCoF3, while that of BaIrF3 is predominated by the Ba and F atoms. The computed values of ε1(0) for BaCoF3 and BaIrF3 are approximately 30 and 19, respectively, which are in line with Penn’s model. The researched materials are confirmed to be strong contenders for optoelectronics by the lack of absorption in the visible range. For their potential use in thermoelectric device applications, thermoelectric parameters such as temperature-dependent Seebeck coefficient, specific heat capacity, thermal conductivity, power factor, and figure of merit are also investigated, which show that these materials are thermally stable and promising for applications in thermoelectric devices.

Appealing perspectives of the structural, electronic, elastic and optical properties of LiRCl3 (R = Be and Mg) halide perovskites: a DFT study

“…Due to their signicant uses in the semiconductor, energy storage, and optical industries, a lot of interest has been shown in perovskites. [1][2][3][4][5][6][7] Halide perovskites fall within a sub-category of perovskites characterized by the general formula ABX 3 , where A represents a monovalent cation, B denotes a metal, and X represents an anion from the halogen group. 8 Extensive investigations have been conducted on halide perovskites with diverse chemical compositions for various applications.…”

Utilizing Density Functional Theory and SCAPS Simulations for Modeling High‐Performance MASnI3‐Based Perovskite Solar Cells

“…These attributes include a narrow bandgap, remarkable absorption capacity, superior carrier mobility, elongated diffusion range, and low excitons binding energy. [1][2][3][4][5][6] Perovskite-based solar cells are the most prospective third-generation photovoltaic technology, rapidly surpassing the efficiencies of many emerging and commercial photovoltaics, such as silicon solar cells, [7][8][9][10] dye-sensitized solar cells, [11][12][13][14][15][16] and organic solar cells. [17][18][19] Miyasaka's initial report on PSCs emerged in 2009, achieving an efficiency of 3.8%.…”

“…Among these alternatives, group 14 elements such as tin (Sn) and germanium (Ge) are promising, as they mimic the outermost electron configuration of Pb, making them suitable for the perovskite structure. [4,[25][26][27][28][29] They meet the prerequisites for coordination number, ionic size, and charge balance. [26,27,30] Organic-inorganic Sn-based perovskites are the best choice for replacing Pb-based PSCs because of their excellent photovoltaic performance owing to their similar and even better optoelectronic properties (e.g., lower optical bandgaps, high absorption coefficients, and higher charge carrier mobilities) than those of Pb-based perovskites.…”

A‐Site Cation Replacement of Hydrazinium Lead Iodide Perovskites by Borane Ammonium Ions: A DFT Calculation

“…[1,2] These materials are multifunctional and have a broad range of uses, including in photodetectors, solar cells (SCs), field-effect transistors (FET), light-emitting diodes, lasers, light-emitting electrochemical cells, and more. [3][4][5][6] According to the National Renewable Energy Laboratory report, one of the best applications of OIPs in SC technology is a remarkable light absorber with a maximum power conversion efficiency (PCE) of 25.5 %. [7] The most serious drawback of OIPs is their lack of stability in the presence of oxygen, moisture, high temperatures, electric fields, light, and light-like substances.…”

“…The typical formula for hybrid organic‐inorganic perovskites (OIPs) is AMX 3 , where A, M, and X represent monovalent organic cation, divalent metal cation, and halogen ion, respectively [1,2] . These materials are multifunctional and have a broad range of uses, including in photodetectors, solar cells (SCs), field‐effect transistors (FET), light‐emitting diodes, lasers, light‐emitting electrochemical cells, and more [3–6] . According to the National Renewable Energy Laboratory report, one of the best applications of OIPs in SC technology is a remarkable light absorber with a maximum power conversion efficiency (PCE) of 25.5 % [7] …”