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