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Metal halide perovskites have become more popular for applications in solar cells and optoelectronic devices. In this study, the structural, electronic, mechanical, and optical properties of lead and lead-free metal halide cubic perovskites CsPbBr3 and CsGeBr3 and their Ni-doped structures have been studied using the first-principle density functional theory. Ni-doped CsGeBr3 shows enhanced absorbance both in the visible and the ultraviolet region. The absorption edge of Ni-doped CsBBr3 (B = Pb, Ge) shifts toward the lower energy region compared to their undoped structures. Undoped and Ni-doped lead and lead-free halides are found to have a direct bandgap, mechanical stability, and ductility. A combined analysis of the electronic, mechanical, and optical properties of these compounds suggests that lead-free perovskite CsGe0.875Ni0.125Br3 is a more suitable candidate for solar cells and optoelectronic applications.

Novel few-layer MoS2 nanosheets incorporated α-Fe2O3/ZnO photocatalyst nanocomposite is reported with high dye degradation and hydrogen evolution ability under solar illumination.

The bandgap of Cs2AgBiBr6 is tuned to a direct bandgap by the disordering of Ag+/Bi3+ cations, creating antisite defects. The creation of antisite defects in the sublattice of double perovskites opens a new avenue for the design of photovoltaic and optoelectronic materials.

Non-toxic lead-free halide metal perovskites have gained significant interest in photovoltaic and optoelectronic device applications.

Inorganic double halide perovskites have a wide range of applications in low-cost photovoltaic and optoelectronic devices.

In this article, we use first-principles density functional theory (DFT), with plane-wave pseudopotentials, to calculate the structural, mechanical, thermal, electronic, and bonding properties of the cubic perovskite Pb(Mg1/3Nb2/3)O3. The results are compared with those of some isostructural compounds. The optimised lattice constant agrees fairly well with the experimental value. Mechanical stability is verified for this compound. This perovskite is damage-tolerant, as it is ductile according to all indicators. The machinability level of this substance is similar to that of the well-known MAX phases. Low thermal conductivity, better thermal shock resistance, low Debye temperature, and high melting temperature of Pb(Mg1/3Nb2/3)O3 should favour its use as thermal barrier coating (TBC) material. Dual characteristics of a weak metal and a semiconductor are expected for this material. Covalent bonding is significant in this cubic perovskite. The Fermi surface is very complex and contains a Fermi pocket around each X-point.

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