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

Abstract

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.

4-Chlorrate Assisted in Situ Passivation of CsPbCl3 Perovskite Quantum Dots with High Water Stability for Light-Emitting Diode

“…To solve the problem of poor stability of CsPbX 3 ·PQDs in water, there are three commonly used methods, which are ion doping, coating, and surface ligand modification. Among ion doping methods, Mn 2+ , Eu 2+ , Fe 2+ , and Ca 2+ plasmas are common. − After ion doping, the CsPbX 3 ·PQDs crystal bond strength increases, forming a more dense metal octahedral cage structure. The results show that strengthening the PQD lattice can reduce its inherent defects, improve the thermal stability of PQDs, and bring new luminescence characteristics.…”