Study of chalcogenide-based metal perovskites BaZrX3 (X = S and Se): DFT insight into fundamental properties for sustainable energy generation using AMPS-1D

Context Emerging materials inspire us to study one of the perovskite chalcogens made from alkaline-earth-metals (Baryum). Here, we have determined some fundamental properties and explained their applicability in energy conversion device fabrication by first principles calculation. These materials show direct bandgap for BaZrS 3 and BaZrSe 3 1.83 eV and 1.3 eV (at symmetry pointΓ), respectively; Elastic parameters like as Pugh ratio B/G ~ 1.75 and 1.78 for BaZrS 3 and BaZrSe 3 , respectively and have broader visible absorption spectrum with mechanically stable. The absorption coefficient is greater than 105 cm −1 at photon energy 1.83 eV for BZS and 1.3 eV for BZSe. For photovoltaic application, electron transport layer (ETL) has been varied, while putting hole transport layer (HTL) for the findings of efficiency, and ZnO is proven with 21.97% efficiency. This emerging study shows that these materials may be used as an alert substance in energy conversion device fabrications and the proposed outcomes are in good acceptance with the experimental and other theoretical data. As per the optical and thermoelectric parameters of these materials, we infer that both are promising candidates in energy conversion devices. Methods Fundamental properties based on the full-potential linearized augmented plane wave (FP-LAPW) method, this computation was performed using the WIEN2k simulation code. In order to calculate the photovoltaic properties of semiconducting perovskites, it is one of the most reliable methods. For application point of view, the Microelectronic and Photonic Structures-one-dimensional (AMPS-1D) analysis tool has been used for simulation of photovoltaic devices. There are several critical absorbance parameters, including band gap, defect density, thickness, concentration of doping, and operating temperature, that have been taken into consideration.