inorganic non-toxic metal halide perovskites have taken the dominant place in commercialization of the optoelectronic devices. The first principles simulation has been executed with the help of density functional theory to investigate the structural, optical, electronic and mechanical properties of nontoxic csSncl 3 metal halide under various hydrostatic pressures up to 40 GPa. The analysis of optical functions displays that the absorption edge of CsSnCl 3 perovskite is shifted remarkably toward the low energy region (red shift) with enhanced pressure. The absorptivity, conductivity and the value of dielectric constant also increases with the applied pressure. the investigation of mechanical properties reveals csSncl 3 perovskite is mechanically stable as well as highly ductile and the ductility is increased with increasing pressure. the investigation of electronic properties shows semiconducting to metallic transition occurs in csSncl 3 under elevated pressure. The Physics behind all these changes under hydrostatic pressure has been analyzed and explained in details within the available Scientific theory. In recent years, metal halide perovskite materials of the renowned formula AMX 3 (where, A = a cation, M = a metal ion, and X = a halogen anion) have attracted immense attention of the researchers due to their noticeable solar cell potency with extraordinary optoelectronic characteristics including wide range of absorption spectrum, enhanced optical absorption, tunable band gap, extended charge diffusion, high charge carrier mobility and low carrier effective masses 1,2. The researchers established the application of these semiconducting materials are also wide in the field of electronic devices such as LEDs (Light Emitting Diodes), photodetector, and the devices which are extensively used for solar to fuel energy conversion 3-6. Moreover, these metal halide perovskites are cheap and available in a large quantities on the earth. Consequently, these halide perovskite semiconductors would be more suitable and beneficial in solar cells application compared to the Si-based photovoltaic (PV) technology 1. However, most of the perovskite halides with excellent properties comprise of lead (Pb) which is harmful for the environment 7-9. Due to the environment contamination and worldwide energy crisis, clean and sustainable energy sources have taken great attention. Therefore, a large number of experimental and theoretical works have been performed by replacing Pb with a suitable metal cation in the last few years 10-13. The study of mechanical properties reported by Roknuzzaman et al. 10 demonstrates that the non-toxic CsSnCl 3 perovskite has ductility entity but the halide perovskite semiconductor shows large band gap value (2.8 eV) 11. As a result, the CsSnCl 3 shows medium optical absorption and not appropriate for remarkable efficiency solar cells application. For this purpose, we have reported metal-doped CsSnCl 3 to find a better Pb-free perovskite semiconductor for high potency solar cell application in previous ...

Eco-friendly inorganic halide perovskite materials with numerous structural configurations and compositions are now in the leading place of researcher’s attention for outstanding photovoltaic and optoelectronic performance. In the present approach, density functional theory calculations have been performed to explore the structural, mechanical, electronic, and optical properties of perovskite-type CsGeCl3 under various hydrostatic pressures, up to 10 GPa. The result shows that the optical absorption and conductivity are directed toward the low-energy region (red shift) remarkably with increasing pressure. The analysis of mechanical properties certifies that CsGeCl3 has ductile entity and the ductile manner has increasing affinity with applied pressure. The decreasing affinity of the bandgap is also perceived with applied pressure, which notifies that the performance of the optoelectronic device can be tuned and developed under pressure.

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A comparative study on mechanical, thermodynamic, electronic, and optical properties has been performed on various compounds having an ABO3, where A = Ba, Ca, Sr and B = Ce, Ti, Zr, perovskite structure using first-principles calculations. These materials’ properties have been thoroughly investigated for their ground states under the same computational parameters. The computed lattice parameters in the ground state agreed with other theoretical studies. Elastic moduli, ductility or brittleness, elastic anisotropy, mechanical stability, and stiffness of solid materials are studied. Enthalpy (H), entropy (S), and free energy (F) were reported from the vibrational properties of the materials. The temperature-dependent heat capacity and Debye temperature are investigated. The electronic band structure as a function of energy, of different perovskite structures at the ground state, is also studied. From this study, the ABO3 perovskite has emerged as the most promising material for applications in optoelectronics, photonics, and mechanical and thermoelectric devices.

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