| Au和I掺杂无机无铅双钙钛矿Cs2NaBiCl6电子结构和光学性质的第一性原理研究 |
| First-principles study of the electronic structure and optical properties of Au and I doped-inorganic lead-free double perovskite Cs2NaBiCl6 |
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| 摘要: 采用基于密度泛函理论的第一性原理方法，研究了Au和I单掺杂及共掺杂双钙钛矿Cs2NaBiCl6的电子结构和光学性质。结果表明，当Au以0.25的浓度掺杂Cs2NaBiCl6中的Na时，掺杂结构的带隙低至1.86 eV，下降最显著。I单掺杂结构的带隙随掺杂浓度的增加而减小。相比掺杂前，各种浓度Au和I单掺杂结构的吸收光谱都发生了红移。Au和I的共掺杂导致带隙降低。其中Au和I在Cs2NaBiCl6晶体内均匀相邻位置时，共掺结构的带隙最小，在400~700 nm可见光区的光吸收能力最强，对可见光的利用率最高。 |
| 关键词: 双钙钛矿 Cs2NaBiCl6 第一性原理 掺杂 光学性质 |
| 基金项目: 国家自然科学基金(No.51574054)、 先进光电功能材料与器件重庆高校创新团队(No.CXTDX201601030)和重庆市科委项目(No.CSTB2022NSCQ-MSX0829)资助 |
| Abstract: The electronic structure and optical properties of Au and I monodoped and co-doped double perovskite Cs2NaBiCl6 were studied using the first-principles method based on density functional theory. The results showed that when Au was mono-doped with Cs2NaBiCl6 by replacing Na at a ratio of 0.25, the band gap of the doped structure decreased significantly, reaching a minimum of 1.86 eV. The band gap of the single-doped structure decreased with increased doping concentration. Compared to the pre-doping state, the absorption spectra of various concentrations of Au and I monodoped structures exhibited a redshift. The co-doping of Au and I resulted in a reduced band gap. Among them, when Au and I were uniformly adjacent to each other in the Cs2NaBiCl6 crystal, the band gap of the co-doped structure was the smallest, the light absorption capacity in the visible light region of 400-700 nm was the strongest, and the utilization rate of visible light was the highest. |
| Keywords: double perovskite Cs2NaBiCl6 first principle doping optical property |
| 投稿时间：2024-11-08 修订日期：2025-04-30 |
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