Electronic structures and magnetic properties of transition metal doped CsPbl_3 perovskite compounds by first-principles calculation

摘要

Transition metal doped cesium lead halide (CsPbI_3) perovskite compounds were studied for application in photovoltaic solar cells. Electronic structures, chemical shifts of ~(207)Pb and ~(127)I-NMR, vibration modesin infrared and Raman spectra of transition metals (Mn~(2+), Fe~(2+) or Cu~(2+))-doped CsPbI_3 perovskite compounds were studied by the first-principles calculation using density functional theory. The CsPb(Fe)I_3 perovskite crystals had a slight perturbation of crystal field in the coordination structure.The electron density distribution was delocalized on the 5p orbital of I atom, the 3d orbital of Fe atom and the 6p orbital of Pb atom. The first excited process was based on ligand metal charge transfer from the 5p orbital on I atom to the 3d orbital of Fe atom. The chemical shifts of ~(127)I-NM Rwere associated with the electron correlation of electron-nuclear spin interaction and nuclear quadrupole interactions based on electron field graduate. The asymmetric vibrations of Pb-I bonds stretching mode related to electron conductivity with scattering of the carrier diffusion as phonon effectiveness. The slight perturbation of the coordination structure in the CsPb(Fe)l_3 perovskite crystal will improve the photovoltaic and optical properties.