First principle study of cubic perovskites: AgTF3 (T=Mg, Zn)

Stability of Metal Halide Perovskite Solar Cells

“…[ 76 ] The yellow crystals of CsPbI 3 which form at room temperature are of the orthorhombic phase (Figure 2 c), but only adopt a perovskite crystal structure in its high temperature cubic phase at which point the crystals become dark brown or black. [ 76,77 ] This high temperature cubic structure is achieved at 634 K. The temperature at which this phase transition occurs already proves that this inorganic alkali halide perovskite can withstand much higher temperatures than its hybrid organicinorganic counterpart. The highly reversible nature of the cubic phase, [ 76 ] may suggest that the desired cubic crystal structure of CsPbI 3 is inherently less structurally stable than that of its methylammonium counterpart.…”

“…It is worth noting that unlike the MA analogue, CsPbI 3 does not form a perovskite at room temperature . The yellow crystals of CsPbI 3 which form at room temperature are of the orthorhombic phase (Figure c), but only adopt a perovskite crystal structure in its high temperature cubic phase at which point the crystals become dark brown or black . This high temperature cubic structure is achieved at 634 K. The temperature at which this phase transition occurs already proves that this inorganic alkali halide perovskite can withstand much higher temperatures than its hybrid organic‐inorganic counterpart.…”

Theoretical investigation of structural, elastic, electronic, and thermal properties of KCaF3, K0.5Na0.5CaF3 and NaCaF3 Perovskites

“…Fluoride-Perovskites crystals are becoming increasingly useful and have been the subject of many research works adapted to some specific needs, because of their relatively simple crystal structure and their wide band gaps [1,2]. The physical properties of these materials have attracted new application domains and new fields of science [3].…”

First-principles study of electronic and optical properties of cubic perovskite CsSrF3

“…The study of optical properties is aimed at determining the dielectric function, refractive index, absorption coefficient, and energy loss spectroscopy of the CsSrF 3 material. Similar studies of the optoelectronic properties of some materials have been reported in the literature [14][15][16]. The present study is organized as follows: in Section 2, we briefly describe the computational details used in this work.…”