Electronic structures and magnetic properties of transition metal doped CsPbI-=SUB=-3-=/SUB=- perovskite compounds by first-principles calculation -=SUP=-*-=/SUP=-

Abstract

AbstractTransition metal doped cesium lead halide (CsPbI_3) perovskite compounds were studied for application in photovoltaic solar cells. Electronic structures, chemical shifts of ^207Pb and ^127I-NMR, vibration modes in 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 5 p orbital of I atom, the 3 d orbital of Fe atom and the 6 p orbital of Pb atom. The first excited process was based on ligand metal charge transfer from the 5 p orbital on I atom to the 3 d orbital of Fe atom. The chemical shifts of ^127I-NMR were 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)I_3 perovskite crystal will improve the photovoltaic and optical properties.