Investigation on the Cu-Dopant-Induced Modulation Effect on the Optoelectronic Efficiency and the Stability of CsPbBr<sub>3</sub> Perovskites
This study explores the use of Cu dopant to improve the optoelectronic properties and stability of CsPbX<sub>3</sub> perovskites for blue-light-emitting diode material. The addition of Cu causes the metal octahedron of orthorhombic CsPbBr<sub>3</sub> to shrink, which relaxes...
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MDPI AG
2023-07-01
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| Online Access: | https://www.mdpi.com/2073-4352/13/8/1180 |
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| author | Yinuo Ma Fangchao Liu Hao Jiang Jialin Wu Qiuhong Huo Zhongchen Wu Wei-Yan Cong Ying-Bo Lu |
| author_facet | Yinuo Ma Fangchao Liu Hao Jiang Jialin Wu Qiuhong Huo Zhongchen Wu Wei-Yan Cong Ying-Bo Lu |
| author_sort | Yinuo Ma |
| collection | DOAJ |
| description | This study explores the use of Cu dopant to improve the optoelectronic properties and stability of CsPbX<sub>3</sub> perovskites for blue-light-emitting diode material. The addition of Cu causes the metal octahedron of orthorhombic CsPbBr<sub>3</sub> to shrink, which relaxes the lattice strain from the distortion and twisting of the [PbX<sub>6</sub>] octahedron and reduces energy from Jahn–Teller effects. A crystal orbital Hamilton population (COHP) analysis reveals that the Cu-Br bond in the [CuX<sub>6</sub>] octahedron has a higher integrated projected COHP (IpCOHP), and the strong hybridization between the Cu-3d and Br-4p bond enhances the bond interaction and the whole crystalline lattice. The addition of Cu dopants in CsPbBr<sub>3</sub> perovskites results in a stronger framework that suppresses intrinsic defects like Br vacancies, leading to enhanced photoluminescence (PL) performance. Additionally, the Cu-3d orbitals contribute to the valence band and increase the band gap, resulting in a blue shift of the luminescence from Cu-doped CsPbBr<sub>3</sub>. These findings indicate that Cu dopants significantly improve the luminescence efficiency and the stability of CsPbBr<sub>3</sub> perovskites, making them suitable for blue light LED applications. |
| first_indexed | 2024-03-11T00:01:47Z |
| format | Article |
| id | doaj.art-ed6525d6005743bbaebe50173cc577b9 |
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| issn | 2073-4352 |
| language | English |
| last_indexed | 2024-03-11T00:01:47Z |
| publishDate | 2023-07-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Crystals |
| spelling | doaj.art-ed6525d6005743bbaebe50173cc577b92023-11-19T00:44:27ZengMDPI AGCrystals2073-43522023-07-01138118010.3390/cryst13081180Investigation on the Cu-Dopant-Induced Modulation Effect on the Optoelectronic Efficiency and the Stability of CsPbBr<sub>3</sub> PerovskitesYinuo Ma0Fangchao Liu1Hao Jiang2Jialin Wu3Qiuhong Huo4Zhongchen Wu5Wei-Yan Cong6Ying-Bo Lu7School of Space Science and Physics, Shandong University, Weihai 264209, ChinaSchool of Space Science and Physics, Shandong University, Weihai 264209, ChinaSchool of Space Science and Physics, Shandong University, Weihai 264209, ChinaSchool of Space Science and Physics, Shandong University, Weihai 264209, ChinaSchool of Space Science and Physics, Shandong University, Weihai 264209, ChinaSchool of Space Science and Physics, Shandong University, Weihai 264209, ChinaSchool of Space Science and Physics, Shandong University, Weihai 264209, ChinaSchool of Space Science and Physics, Shandong University, Weihai 264209, ChinaThis study explores the use of Cu dopant to improve the optoelectronic properties and stability of CsPbX<sub>3</sub> perovskites for blue-light-emitting diode material. The addition of Cu causes the metal octahedron of orthorhombic CsPbBr<sub>3</sub> to shrink, which relaxes the lattice strain from the distortion and twisting of the [PbX<sub>6</sub>] octahedron and reduces energy from Jahn–Teller effects. A crystal orbital Hamilton population (COHP) analysis reveals that the Cu-Br bond in the [CuX<sub>6</sub>] octahedron has a higher integrated projected COHP (IpCOHP), and the strong hybridization between the Cu-3d and Br-4p bond enhances the bond interaction and the whole crystalline lattice. The addition of Cu dopants in CsPbBr<sub>3</sub> perovskites results in a stronger framework that suppresses intrinsic defects like Br vacancies, leading to enhanced photoluminescence (PL) performance. Additionally, the Cu-3d orbitals contribute to the valence band and increase the band gap, resulting in a blue shift of the luminescence from Cu-doped CsPbBr<sub>3</sub>. These findings indicate that Cu dopants significantly improve the luminescence efficiency and the stability of CsPbBr<sub>3</sub> perovskites, making them suitable for blue light LED applications.https://www.mdpi.com/2073-4352/13/8/1180CsPbBr<sub>3</sub> perovskitesCu dopantcrystal orbital Hamilton populationblue luminescencestability |
| spellingShingle | Yinuo Ma Fangchao Liu Hao Jiang Jialin Wu Qiuhong Huo Zhongchen Wu Wei-Yan Cong Ying-Bo Lu Investigation on the Cu-Dopant-Induced Modulation Effect on the Optoelectronic Efficiency and the Stability of CsPbBr<sub>3</sub> Perovskites Crystals CsPbBr<sub>3</sub> perovskites Cu dopant crystal orbital Hamilton population blue luminescence stability |
| title | Investigation on the Cu-Dopant-Induced Modulation Effect on the Optoelectronic Efficiency and the Stability of CsPbBr<sub>3</sub> Perovskites |
| title_full | Investigation on the Cu-Dopant-Induced Modulation Effect on the Optoelectronic Efficiency and the Stability of CsPbBr<sub>3</sub> Perovskites |
| title_fullStr | Investigation on the Cu-Dopant-Induced Modulation Effect on the Optoelectronic Efficiency and the Stability of CsPbBr<sub>3</sub> Perovskites |
| title_full_unstemmed | Investigation on the Cu-Dopant-Induced Modulation Effect on the Optoelectronic Efficiency and the Stability of CsPbBr<sub>3</sub> Perovskites |
| title_short | Investigation on the Cu-Dopant-Induced Modulation Effect on the Optoelectronic Efficiency and the Stability of CsPbBr<sub>3</sub> Perovskites |
| title_sort | investigation on the cu dopant induced modulation effect on the optoelectronic efficiency and the stability of cspbbr sub 3 sub perovskites |
| topic | CsPbBr<sub>3</sub> perovskites Cu dopant crystal orbital Hamilton population blue luminescence stability |
| url | https://www.mdpi.com/2073-4352/13/8/1180 |
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