The perovskite materials characterized by the formula ABX3, here A represents monovalent cations (e.g., Cs+, Rb+, Li+, Na+, K+), B shows metallic atoms (Ti, V, Ag, Sn, Ge), and X represents anions (F−, Cl−, Br−, I−), have gained remarkable response because of their exceptional features as well as possible uses used in a variety of contexts, including optoelectronics, photovoltaics, semiconductors, and photosensors [[1], [2], [3]]. These materials have emerged due to the fact that they possess distinctive qualities; they are excellent choices for use in solar cells and optoelectronic devices, like strong light absorption, tunable energy band gaps, low reflectivity, greater mobility of charge carriers, and long carrier diffusion lengths [4,5]. In particular, metal halide perovskites have shown remarkable performance in photovoltaic and optoelectronic applications, achieving power conversion efficiencies of up to 26 % in solar cells and quantum efficiencies of nearly 30 % in optoelectronic technologies [6].

Furthermore, the wide energy band gap of these ABX3 perovskite materials matches high-energy photon detection. Perovskite compounds are lead-free and are regarded as the first candidates for manufacturing future solar cells, photo detectors, and other optoelectronic devices because of their excellent optoelectronic properties, which can be varied [7]. Physically characterizing perovskite materials has long been considered an experimental technology. Nevertheless, these experimental methods are time-consuming and resource-intensive. On the other hand, several computational techniques have emerged as superior, less costly methods for examining new materials more quickly [[8], [9], [10]]. DFT is the most well-known and effective approach for structurally characterizing materials. The perovskite group comprises various compounds, including generations, with different physical characteristics [9]. Furthermore, the variations make them viable for multiple applications, particularly in solar energy. An application overview of the perovskite materials is shown in Fig. 1 [[11], [12], [13]].

Due to their significant potential, tin-based perovskite materials are gaining attention for their high potential in photovoltaic and optoelectronic applications. Tin-based perovskites exhibit good electronic properties. The minima of the conduction band arise from the hybridization of p- and s-orbitals, whereas the maxima of the valence band stem from the interplay between s- and p-orbitals [14]. Noel, Stranks et al. were the first to study tin-based perovskites. Indeed, MASnI3 has impressive properties as a photovoltaic material [15].

Moreover, Jiang et al. synthesized a perovskite called FASnI3, the solar cell based on which it was extremely efficient [16]. The group of Shum et al. decided to expand the component combinations and synthesize CsSnI3 perovskite in a polycrystalline form [17]. Significantly, Chien Cheng Li et al. performed a great piece of work. They thoroughly analyzed the CsSnX3 family of tin-based perovskites, where X = Cl, Br, I. Their photoluminescence and absorbance measurements revealed that these materials exhibit a wide optical band gap spanning the visible to infrared region, highlighting their versatility for various optoelectronic applications [18]. This study provides a comprehensive examination within the CASTEP and BoltzTraP frameworks to reinforce the interconnections between the intrinsic electronic structure and macro-level performance indicators. For the first time, these Sn-based systems are being evaluated from a more holistic, integrated perspective, rather than the traditional siloed approach that analyzes individual components in isolation, by considering photovoltaic efficiency (SLME), transport coefficients, and mechanical stability.

The properties of tin-based single-cubic perovskite compounds have been comprehensively studied and deserve much attention as promising materials, as demonstrated by DFT calculations in this work. The Sn-based perovskites are particularly interesting for several reasons: 1) they are nontoxic, and their ingredients are virtually earth-based. This is in stark contrast to lead and its compounds. 2) They also have unique optoelectronic properties, including absorbing a large amount of light, band gaps that can be manipulated, record-high charge-carrier mobilities, and long diffusion lengths. Finally, perovskite materials demonstrate remarkable properties that make them highly captivating for many optoelectronic applications, especially photovoltaics. This study focuses on Sn-based perovskites due to their Pb-like electronic properties and superior charge transport compared to other alternatives. Among Sn-based perovskite materials, the most attractive are those of the general formula AmSnX3 (Am = Cs, Rb; X = Cl, Br, I), due to their optimal properties and potential for solar cell applications. Indeed, AmSnX3 (Am = Cs, Rb; X = Cl, Br, I) has the most significant attention among perovskite materials because, first, its direct band gap ranges from 0.40 to 1.40 eV, which is excellent due to efficient light absorption attributable to the visible and near-infrared parts of the solar spectrum. Second, an efficient thin-film boxed configuration is possible due to the relatively high absorption coefficient of about 105 cm−1. The research primarily focuses on Sn-based perovskites, which exhibit properties similar to those of lead perovskites and superior charge-transport properties compared to other materials.