引用本文格式: 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., 2025, 42(2): 026008 (in Chinese) 张仁杰,陶红帅,郝启圣. Mn、Zn、Sn掺杂CsPbI3的稳定性和光电性质研究 [J]. 原子与分子物理学报, 2025, 42(2): 026008] |
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Mn、Zn、Sn掺杂CsPbI3的稳定性和光电性质研究 |
Study on the stabilities and photoelectric properties of Mn, Zn, Sn doped CsPbI3 |
摘要点击 319 全文点击 258 投稿时间:2023-07-11 修订日期:2023-07-23 |
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DOI编号
10.19855/j.1000-0364.2025.026008 |
中文关键词
CsPbI3 第一性原理 电子结构 光学性质 |
英文关键词
CsPbI3 first-principles electronic structure optical property |
基金项目
国家自然科学基金(11805105、12264034)、内蒙古自治区自然科学基金(2022MS06016、2018LH01010)、内蒙古自治区高校科技科研计划项目(NJZY21325、NJZY21331)、内蒙古工业大学大学生创新创业训练计划项目(2022093018)资助 |
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中文摘要
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采用基于密度泛函理论的第一性原理,计算了本征CsPbI3和Mn、Zn、Sn掺杂体系的形成能、电子结构和光学性质.研究结果表明:Mn、Zn、Sn的掺入减小了材料晶格常数,Mn原子掺入CsPbI3晶体结构使得体系的磁矩由0变为5.00μB,丰富了材料磁性.与Zn掺杂体系相比,Mn、Sn掺杂体系更为稳定.Mn掺杂体系增大了材料带隙,Zn、Sn的掺入使材料带隙分别减小了30.2%和16.2%,有利于电子极化跃迁,但Zn掺入使CsPbI3材料转变为间接带隙半导体.在可见光区域中Mn、Zn、Sn掺杂体均表现出优异的光学性能,Sn掺杂体系效果最佳.这些研究结果为实验方面CsPbI3材料的掺杂改性提供了数据支持,有利于CsPbI3钙钛矿在光电领域的应用. |
英文摘要
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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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