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 ...

Non-toxic (lead-free) inorganic perovskites have seized the leading position in the race for the commercialization of solar cells and other photovoltaic devices.

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.

TaRh 2 B 2 and NbRh 2 B 2 possess a chiral structure with noncentrosymmetric superconductivity. To explore their fascinating physics and physical properties, an ab-initio density functional theory (DFT) approach is used. The structural aspects, mechanical properties, electronic features, thermophysical and superconducting properties of TaRh 2 B 2 and NbRh 2 B 2 compounds are investigated and thoroughly discussed. This study provides a detailed valuable insight into the mechanical and optical properties of chiral noncentrosymmetric TaRh 2 B 2 and NbRh 2 B 2 compounds for the first time. The structural parameters are optimized using DFT and are in well accordance with experimental reports. This study reveals that both compounds are mechanically stable, ductile, and machinable. The estimated melting temperatures of TaRh 2 B 2 and NbRh 2 B 2 are ∼2302 and ∼2194 K, respectively. Various anisotropy indices reveal the anisotropic nature of these compounds. The analysis of optical functions suggests that both compounds might be suitable as prominent reflectors. The study of density of states (DOS) exhibits that the d orbital contribution is the most prominent near the Fermi level, E F . The evaluated total DOS values at E F are 1.60 and 1.79 states/eV/fu for TaRh 2 B 2 and NbRh 2 B 2 , respectively. The estimated electron− phonon coupling constants using the inverted McMillan equation are ∼0.585 and ∼0.618 for TaRh 2 B 2 and NbRh 2 B 2 , respectively, which agree well with the previous report.