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Special Issue:
SPECIAL TOPIC — Structures and properties of materials under high pressure
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| SPECIAL TOPIC — Structures and properties of materials under high pressure |
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Pressure-induced band gap closing of lead-free halide double perovskite (CH3NH3)2PtI6 |
| Siyu Hou(侯思羽)1, Jiaxiang Wang(王家祥)1, Yijia Huang(黄乙甲)1, Ruijing Fu(付瑞净)2,†, and Lingrui Wang(王玲瑞)1,‡ |
1 Key Laboratory of Materials Physics, Ministry of Education, School of Physics, Zhengzhou University, Zhengzhou 450001, China;
2 School of Applied Physics and Materials, Wuyi University, Jiangmen 529020, China |
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Abstract Lead-free halide double perovskites have recently attracted significant attention due to their exceptional stability and favorable band gaps, making them promising candidates for solar cell applications. However, the relationship between their structural characteristics and intrinsic band gap remains under-explored. This study presents a method to investigate the structure-band gap correlation in a typical halide double perovskite, MA$_{2}$PtI$_{6}$ (MA$^{+} =$CH$_{3}$NH$_{3}^{+}$), using high pressure techniques. The band gap of MA$_{2}$PtI$_{6}$ is effectively reduced at two different rates of 0.063 eV/GPa and 0.079 eV/GPa before and after 1.2 GPa, and progressively closes as pressure further increases. These optical changes are closely related to the pressure induced structural evolution of MA$_{2}$PtI$_{6}$. Moreover, a phase transition from trigonal ($R$-3$m$) to monoclinic ($P$2/$m$) occurs at 1.2 GPa and completes by 2.0 GPa, driven by pressure-induced distortion of the [PtI$_{6}$]$^{2-}$ octahedra, which is responsible for the variation of the band gap. These promising findings pave the way for potential applications in the structural and band gap tuning of halide double perovskites.
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Received: 27 February 2025
Revised: 17 April 2025
Accepted manuscript online: 21 April 2025
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PACS:
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61.50.Ks
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(Crystallographic aspects of phase transformations; pressure effects)
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62.50.-p
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(High-pressure effects in solids and liquids)
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78.40.Fy
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(Semiconductors)
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| Fund: This work was supported by the National Natural Science Foundation of China (Grant No. 12474414), the Natural Science Foundation of Henan (Grant No. 242300421157), and the ADXRD measurement was performed at the 4W2 beamline, the Beijing Synchrotron Radiation Facility (BSRF). |
Corresponding Authors:
Ruijing Fu, Lingrui Wang
E-mail: ruijingfu_wyu@163.com;wanglr@zzu.edu.cn
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Cite this article:
Siyu Hou(侯思羽), Jiaxiang Wang(王家祥), Yijia Huang(黄乙甲), Ruijing Fu(付瑞净), and Lingrui Wang(王玲瑞) Pressure-induced band gap closing of lead-free halide double perovskite (CH3NH3)2PtI6 2025 Chin. Phys. B 34 086106
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