Phase Transitions and Electric Properties of PbBr2 under High Pressure: A First-Principles Study

Lihua Yang; Yukai Zhang; Yanli Chen; Xin Zhong; Dandan Wang; Lin Fan; Jihui Lang; Xin Qu; Jinghai Yang

doi:10.3390/ma15228222

Phase Transitions and Electric Properties of PbBr₂ under High Pressure: A First-Principles Study

Materials (Basel). 2022 Nov 19;15(22):8222. doi: 10.3390/ma15228222.

Authors

Lihua Yang^{1

2}, Yukai Zhang¹, Yanli Chen¹, Xin Zhong¹, Dandan Wang¹, Lin Fan¹, Jihui Lang¹, Xin Qu¹, Jinghai Yang¹

Affiliations

¹ Key Laboratory of Functional Materials Physics and Chemistry of the Ministry of Education, College of Physics, Jilin Normal University, Siping 136000, China.
² State Key Laboratory of Integrated Optoelectronics, College of Materials Science and Engineering, Jilin University, Changchun 130012, China.

Abstract

PbBr₂ has recently attracted considerable attention as a precursor for lead halide perovskite-based devices because of its attractive properties. It is known that pressure can modify the chemical and physical properties of materials by altering the distance between atoms in the lattice. Here, a global structure-searching scheme was used to explore the high-pressure structures of PbBr₂, whose structures and properties at high pressure are still far from clear. Three new phases of PbBr₂ were predicted in the pressure range of 0-200 GPa, and the pressure-driven phase transition sequence of orthorhombic Pnma (0-52 GPa) → tetragonal I4/mmm (52-80 GPa) → orthorhombic Cmca (80-153.5 GPa) → orthorhombic Immm (153.5-200 GPa) is proposed. Electronic calculations indicate a semiconductor-to-metallic transition of PbBr₂ in the Cmca phase at ~120 GPa. Our present results could be helpful in improving the understanding of fundamental physical properties and provide insights to modulate the structural and related photoelectric properties of PbBr₂.

Keywords: high pressure; lead halide; simulation; structural evolution; structure prediction.

Grants and funding

This research was funded by the National Natural Science Foundation of China, grant number 11904129, 22078124 and 61904066; the Program for the Development of Science and Technology of Jilin Province, grant numbers YDZJ202101ZYTS065 and 202002015JC; and the Research Project of the “13th Five-Year Plan” of Jilin Provincial Education Department, grant numbers JJKH20220423KJ.