Phase Transitions and Electric Properties of PbBr<sub>2</sub> under High Pressure: A First-Principles Study
PbBr<sub>2</sub> 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 th...
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2022-11-01
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| author | Lihua Yang Yukai Zhang Yanli Chen Xin Zhong Dandan Wang Lin Fan Jihui Lang Xin Qu Jinghai Yang |
| author_facet | Lihua Yang Yukai Zhang Yanli Chen Xin Zhong Dandan Wang Lin Fan Jihui Lang Xin Qu Jinghai Yang |
| author_sort | Lihua Yang |
| collection | DOAJ |
| description | PbBr<sub>2</sub> 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 PbBr<sub>2</sub>, whose structures and properties at high pressure are still far from clear. Three new phases of PbBr<sub>2</sub> 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 PbBr<sub>2</sub> 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 PbBr<sub>2</sub>. |
| first_indexed | 2024-03-09T18:11:30Z |
| format | Article |
| id | doaj.art-17ad8d300ac0480cab335310292528cc |
| institution | Directory Open Access Journal |
| issn | 1996-1944 |
| language | English |
| last_indexed | 2024-03-09T18:11:30Z |
| publishDate | 2022-11-01 |
| publisher | MDPI AG |
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| series | Materials |
| spelling | doaj.art-17ad8d300ac0480cab335310292528cc2023-11-24T09:06:10ZengMDPI AGMaterials1996-19442022-11-011522822210.3390/ma15228222Phase Transitions and Electric Properties of PbBr<sub>2</sub> under High Pressure: A First-Principles StudyLihua Yang0Yukai Zhang1Yanli Chen2Xin Zhong3Dandan Wang4Lin Fan5Jihui Lang6Xin Qu7Jinghai Yang8Key Laboratory of Functional Materials Physics and Chemistry of the Ministry of Education, College of Physics, Jilin Normal University, Siping 136000, ChinaKey Laboratory of Functional Materials Physics and Chemistry of the Ministry of Education, College of Physics, Jilin Normal University, Siping 136000, ChinaKey Laboratory of Functional Materials Physics and Chemistry of the Ministry of Education, College of Physics, Jilin Normal University, Siping 136000, ChinaKey Laboratory of Functional Materials Physics and Chemistry of the Ministry of Education, College of Physics, Jilin Normal University, Siping 136000, ChinaKey Laboratory of Functional Materials Physics and Chemistry of the Ministry of Education, College of Physics, Jilin Normal University, Siping 136000, ChinaKey Laboratory of Functional Materials Physics and Chemistry of the Ministry of Education, College of Physics, Jilin Normal University, Siping 136000, ChinaKey Laboratory of Functional Materials Physics and Chemistry of the Ministry of Education, College of Physics, Jilin Normal University, Siping 136000, ChinaKey Laboratory of Functional Materials Physics and Chemistry of the Ministry of Education, College of Physics, Jilin Normal University, Siping 136000, ChinaKey Laboratory of Functional Materials Physics and Chemistry of the Ministry of Education, College of Physics, Jilin Normal University, Siping 136000, ChinaPbBr<sub>2</sub> 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 PbBr<sub>2</sub>, whose structures and properties at high pressure are still far from clear. Three new phases of PbBr<sub>2</sub> 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 PbBr<sub>2</sub> 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 PbBr<sub>2</sub>.https://www.mdpi.com/1996-1944/15/22/8222high pressurestructure predictionsimulationstructural evolutionlead halide |
| spellingShingle | Lihua Yang Yukai Zhang Yanli Chen Xin Zhong Dandan Wang Lin Fan Jihui Lang Xin Qu Jinghai Yang Phase Transitions and Electric Properties of PbBr<sub>2</sub> under High Pressure: A First-Principles Study Materials high pressure structure prediction simulation structural evolution lead halide |
| title | Phase Transitions and Electric Properties of PbBr<sub>2</sub> under High Pressure: A First-Principles Study |
| title_full | Phase Transitions and Electric Properties of PbBr<sub>2</sub> under High Pressure: A First-Principles Study |
| title_fullStr | Phase Transitions and Electric Properties of PbBr<sub>2</sub> under High Pressure: A First-Principles Study |
| title_full_unstemmed | Phase Transitions and Electric Properties of PbBr<sub>2</sub> under High Pressure: A First-Principles Study |
| title_short | Phase Transitions and Electric Properties of PbBr<sub>2</sub> under High Pressure: A First-Principles Study |
| title_sort | phase transitions and electric properties of pbbr sub 2 sub under high pressure a first principles study |
| topic | high pressure structure prediction simulation structural evolution lead halide |
| url | https://www.mdpi.com/1996-1944/15/22/8222 |
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