This work derived the relationship between the concentrations of Pb2+ and I− vacancies, along with MA+ vacancies, in MAPbI3 crystals and their effect on the short-circuit current of MAPbI3-based solar photovoltaic devices. First principles calculations revealed that Pb2+ and I− vacancies introduce shallow defect levels near the Fermi level, acting as non-radiative recombination centers, which significantly influence the short-circuit current and open-circuit voltage. In contrast, MA+ vacancies have a negligible effect on the optoelectronic properties of MAPbI3. Based on this correlation, we successfully elucidated the declining trend of the short-circuit current (Jsc) in MAPbI3-based devices with increasing Pb2+/I− vacancy concentrations, while uncovering the microscopic mechanism responsible for the minor performance impact of MA+ vacancies.
In this study, we investigate the influence of the halogen elements bromine (Br) and chlorine (Cl) on iodine defect properties primarily in FAPbI3 through first-principles calculations, aiming to understand the effect of high defect densities on the efficiency of organic–inorganic hybrid perovskite cells. The results indicate that Br and Cl interstitials minimally alter the overall band structure of FAPbI3 but significantly modify the defect energy levels. Br and Cl interstitials, with defect states closer to the valence band and lower formation energies, effectively convert deep-level traps induced by iodine interstitials (Ii) into shallow-level traps. This conversion enhances carrier transport by reducing non-radiative recombination while preserving light absorption efficiency. Excess Br/Cl co-doping in FAPbI3 synthesis thereby suppresses non-radiative recombination and mitigates the detrimental effects of iodide-related defects.
1 November 2023 in Journal of Electronic Materials
Cu0.7Mn0.3O films were deposited by Plasma Enhanced Chemical Vapor Deposition and annealed in different atmospheres. The XRD diffraction results indicate that samples annealed in air and N2 both show pure CuO phases, while the film annealed in O2 has a secondary phase CuMn2O4. The content of Mn was confirmed by Energy dispersive X-ray spectroscopy. The M-T and M-H curves show that the average magnetic moment of the films prepared in O2 is larger than those prepared in air and in N2 atmosphere. Ferromagnetic segments Mn-O-Cu-O-Mn can be used to understand the ferromagnetism of CuO under heavily Mn-doping. And the magnetic moment per Mn ions calculated on the base of this chain model is consistent with the experimental result.