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

Abstract

In this work, the thermostability of F^- doped CsPbBr₃ has been investigated through first principles calculations. Firstly, crystal structures of CsPbBr_3-δF_δ 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 CsPbBr_3-δF_δ 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

Keywords:

• Fluorinated
• lead halide perovskite
• first principles calculations
• luminescence materials
• thermostability

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.

Additional information

Funding

This work was supported by the PhD development program of the Shandong Jiaotong University of China (No. 50004923) and the Open Project of Key Science Research Base on Key Laboratory of UV-Emitting Materials and Technology, Ministry of Education, Northeast Normal University.