Electronic structure of sr-doped CsPbCl3 crystal: First-principles investigation

Doping is an effective strategy for enhancing the stability and productivity of perovskite optoelectronic devices. This study presents a first-principles investigation of the structural, electronic, and optical properties of Sr-doped CsPbCl3 compared with undoped CsPbCl3. The results demonstrate that Sr-doped CsPbCl3 retains the perovskite structure with enhanced structural stability based on the tolerance factor and dopant formation energy. Sr doping leads to an expansion of the bandgap, which is attributed to the influence of the dopant’s orbitals on the original perovskite electronic structure, as well as a shift of the high-symmetry point where the direct bandgap occurs from R to Γ. Additionally, Sr doping improves carrier transport characteristics and reduces exciton binding energy. The study also reveals significant modifications in the optical properties of CsPbCl3 upon Sr doping. The calculation of vacancy formation energy shows that the Cl vacancy is preferable to formation in the undoped CsPbCl3. Overall, this work provides important insights into the potential of Sr-doped CsPbCl3 perovskites for future development in optoelectronic applications.