Mono- and Co-Doped Mn-Doped CsPbCl3 Perovskites with Enhanced Doping Efficiency and Photoluminescent Performance

To investigate the effect of Mn and other metal dopants on the photoelectronic performance of CsPbCl3 perovskites, we conducted a series of theoretical analyses. Our findings showed that after Mn mono-doping, the CsPbCl3 lattice contracted and the bonding strength increased, resulting in a more compact structure of the metal octahedral cage. The relaxation of the metal octahedral cage, along with the Jahn-Teller effect, results in a decrease in lattice strain between the octahedra and a reduction in the energy of the entire lattice due to the deformation of the metal octahedron. These three factors work together to reduce intrinsic defects and enhance the stability and electronic properties of CsPbCl3 perovskites. The solubility of the Mn dopant is significantly increased when co-doped with Ni, Fe, and Co dopants, as it compensates for the lattice strain induced by Mn. Doping CsPbCl3 perovskites reduces the band gap due to the decreased contributions of 3d orbitals from the dopants. Our analyses have revealed that strengthening the CsPbCl3 lattice and reducing intrinsic defects can result in improved stability and PL properties. Moreover, increasing Mn solubility and decreasing the bandgap can enhance the PLQY of orange luminescence in CsPbCl3 perovskites. These findings offer valuable insights for the development of effective strategies to enhance the photoelectronic properties of these materials.

Automated summary

To investigate the effect of Mn and other metal dopants on the photoelectronic performance of CsPbCl3 perovskites, a series of theoretical analyses were conducted. The findings showed that Mn mono-doping resulted in a more compact structure of the metal octahedral cage and reduced lattice strain and energy of the entire lattice. Co-doping with Ni, Fe, and Co dopants significantly increased the solubility of Mn dopant and reduced the band gap. Strengthening the CsPbCl3 lattice and reducing intrinsic defects enhanced stability and PL properties, while increasing Mn solubility and decreasing the bandgap enhanced the PLQY of orange luminescence.