Investigation into the optimized thermal stability of fluorinated perovskite through first principles calculations.

In this work, the thermostability of F- doped CsPbBr3 has been investigated through first principles calculations. Firstly, crystal structures of CsPbBr3-δFδ with different ratios of F- to Br- have been built. The influences substituting Br- by F- on the crystal structure, electronic band structure, absorption and the thermodynamic property has been investigated and presented. This substitution of Br- by F- could distinctly regulate and control the crystal structure, electronic band structure, thermal stability and the electron transfer process between the ligand ions and Pb2+. Electron transfer process and the thermostability were important for the performance of luminescence materials and CsPbBr3-δFδ with mixed Br- and F- as ligand ions of Pb2+ exhibited better thermal stability than that of CsPbBr3 and CsPbF3. The fluorinated perovskite materials could be a preferable choice for applying to luminescence materials. [ABSTRACT FROM AUTHOR]