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High-pressure effects on the electronic properties and photoluminescence of Ag-doped CsCu 2 I 3 .

Zan DouZhihua LinRong WangMengmeng HanJianxu DingHaoyu WangXiaoguang LuoYingchun ChengNannan Han
Published in: Physical chemistry chemical physics : PCCP (2024)
CsCu 2 I 3 is a popular lead-free metal halide perovskite with good thermal and air stability. To facilitate its applications in optoelectronics, Ag doping and high pressure are employed in this work to improve the optoelectronic properties of CsCu 2 I 3 . Using first-principles calculations and experiments, the structural phase change of 10% Ag-doped CsCu 2 I 3 is found to occur at about 4.0 GPa. This reveals the regulation of band structures by hydrostatic pressure. In addition, the high pressure not only increases the emission energy of photoluminescence of 10% Ag-doped CsCu 2 I 3 by more than 0.2 eV, but also increases the emission intensity by multiple times. Finally, the origin of luminescence in 10% Ag-doped CsCu 2 I 3 is attributed to the I vacancies. This work provides insight into the structure and optoelectronic properties of 10% Ag-doped CsCu 2 I 3 , and offers significant guidance for the design and manufacturing of future luminescence devices.
Keyphrases
  • quantum dots
  • energy transfer
  • visible light
  • highly efficient
  • high resolution
  • molecular dynamics
  • high intensity
  • molecular dynamics simulations
  • room temperature