| Cite this article as: Zhang Ren-Jie,Tao Hong-Shuai,Hao Qi-Sheng. Study on the stabilities and photoelectric properties of Mn, Zn, Sn doped CsPbI3 [J]. J. At. Mol. Phys.(原子与分子物理学报), 2025, 42: 026008 (in Chinese) |
| Study on the stabilities and photoelectric properties of Mn, Zn, Sn doped CsPbI3 |
| Hits 366 Download times 371 Received:July 11, 2023 Revised:July 23, 2023 |
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| DOI
10.19855/j.1000-0364.2025.026008 |
| Key Words
CsPbI3 first-principles electronic structure optical property |
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| Abstract
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| The formation energies, electronic structures and optical properties of intrinsic CsPbI3 and Mn-, Zn-, Sn-doped systems are calculated using the first-principles based on Density Functional Theory. The results show that the incorporation of Mn, Zn or Sn decreases the lattice constant of the material. The incorporation of Mn atoms introduces a magnetic moment of 5.00μB in the crystal structure of CsPbI3, which enriches the magnetic properties of the material. Compared with the Zn-doped system, the Mn and Sn doped systems are more stable. The Mn-doped system increases the material band gap, and the incorporation of Zn and Sn decreases the material band gap by 30.2% and 16.2%, respectively, which is beneficial to the electronic polarization transition. However, the incorporation of Zn makes the material transform into a indirect band gap semiconductor, which is not conducive to the development of the photoelectric properties of CsPbI3. In the visible light region, Mn-, Zn- and Sn-doped systems demonstrate all excellent optical properties, and Sn-doped system has the best effect. These findings provide valuable information for the doping modification of CsPbI3 materials in the experimental aspect, which is beneficial for the application of CsPbI3 perovskite in the field of optoelectronics. |
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