Inorganic halide perovskites of the type AMX₃, where A is an inorganic cation, M is a metal cation, and X is a halide anion, have attracted attention for optoelectronics applications due to their better optical and electronic properties, and stability, under a moist and elevated temperature environment. In this contribution, the electronic, optical, thermoelectric, and elastic properties of cesium lead bromide, CsPbBr₃, and Rb-doped CsPbBr₃, were evaluated using the density functional theory (DFT). The generalized gradient approximation (GGA) in the scheme of Perdew, Burke, and Ernzerhof (PBE) was employed for the exchange–correlation potential. The calculated value of the lattice parameter is in agreement with the available experimental and theoretical results. According to the electronic property results, as the doping content increases, so does the energy bandgap, which decreases after doping 0.75. These compounds undergo a direct band gap and present an energies gap values of about 1.70 eV (x = 0), 3.76 eV (x = 0.75), and 1.71 eV (x = 1). The optical properties, such as the real and imaginary parts of the dielectric function, the absorption coefficient, optical conductivity, refractive index, and extinction coefficient, were studied. The thermoelectric results show that after raising the temperature to 800 K, the thermal and electrical conductivities of the compound RbxCs_1−xPbBr₃ increases (x = 0, 0.25, 0.50 and 1). Rb_0.75Cs_0.25PbBr₃ (x = 0.75), which has a large band gap, can work well for applications in the ultraviolet region of the spectrum, such as UV detectors, are potential candidates for solar cells; whereas, CsPbBr₃ (x = 0) and RbPbBr₃ (x = 1), have a narrow and direct band gap and outstanding absorption power in the visible ultraviolet energy range.

The hybrid organic-inorganic perovskite type [NH₃-(CH₂)₃-COOH]₂HgCl₄ was synthesized at room temperature using the slow evaporation method. X-ray Diffraction powder (XRD), Fourier Transform Infrared Spectroscopy (FT-IR), and UV-visible spectroscopy were used to characterize the phase purity, the functional groups, and the optical properties, respectively. [NH₃-(CH₂)₃-COOH]₂HgCl₄ crystallizes in C₂/c space group with cell parameters a=29.2762 (2) Å, b=11.0408 (1) Å, c=11.3944 (1) Å, β=112.532 (2) Å and Z=8.The atomic arrangement shows an alternation of organic and inorganic entities. The cohesion of the bulk crystal is realized via N-H.…Cl and O-H…O hydrogen bonding. The reflectance (R %) was recorded and applied to deduce the optical band gap. The optical results show that this hybrid material undergoes a direct optical transition and presents an energy gap value of about 2.75 eV. The electronic properties total and partial densities of states (TDOS, PDOS), and band structure are calculated using density functional theory (DFT). The experimental and theoretical (DFT) band gap values are compared.