2018/07/06 by Un-Gi Jong, Chol‐Jun Yu, Jong, Un-Gi +9
Engineering · Materials Science · #Chalcogenide Semiconductor Thin Films #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Perovskite Materials and Applications #Solid-state spectroscopy and crystallography
paper · pdf · doi:10.48550/arxiv.1807.02277
openalex publication_date 2018/07/06 · openalex created_date 2022/08/04 · openalex updated_date 2026/07/28
Inorganic halide perovskite ceCs(Rb)PbI3 has attracted significant\nresearch interest in the application of light-absorbing material of perovskite\nsolar cells (PSCs). Although there have been extensive studies on structural\nand electronic properties of inorganic halide perovskites, the investigation on\ntheir thermodynamic stability is lack. Thus, we investigate the effect of\nsubstituting Rb for Cs in ceCsPbI3 on the chemical decomposition and\nthermodynamic stability using first-principles thermodynamics. By calculating\nthe formation energies of solid solutions ceCs1-xRbxPbI3 from their\ningredients ceCs1-xRbxI and cePbI2, we find that the best match\nbetween efficiency and stability can be achieved at the Rb content x\≈\n0.7. The calculated Helmholtz free energy of solid solutions indicates that\n ceCs1-xRbxPbI3 has a good thermodynamic stability at room\ntemperature due to a good miscibility of ceCsPbI3 and ceRbPbI3. Through\nlattice-dynamics calculations, we further highlight that ceRbPbI3 never\nstabilize in cubic phase at any temperature and pressure due to the chemical\ndecomposition into its ingredients ceRbI and cePbI2, while ceCsPbI3\ncan be stabilized in the cubic phase at the temperature range of 0-600 K and\nthe pressure range of 0-4 GPa. Our work reasonably explains the experimental\nobservations, and paves the way for understanding material stability of the\ninorganic halide perovskites and designing efficient inorganic halide PSCs.\n