Abstract
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.
GRAPHICAL ABSTRACT
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Data availability statement
Data generated or analyzed during this study are provided in full within the published article.
Disclosure statement
The authors declared that we have no conflicts of interest to this work.