Transition metal doped cesium lead halide (CsPbI₃) perovskite compounds were studied for application in photovoltaic solar cells. Electronic structures, chemical shifts of ²⁰⁷Pb and ¹²⁷I-NMR, vibration modesin infrared and Raman spectra of transition metals (Mn²⁺, Fe²⁺ or Cu²⁺)-doped CsPbI₃ perovskite compounds were studied by the first-principles calculation using density functional theory. The CsPb(Fe)I₃ 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 ¹²⁷I-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)I₃ perovskite crystal will improve the photovoltaic and optical properties.

Подсчитывается количество просмотров абстрактов ("html" на диаграммах) и полных версий статей ("pdf"). Просмотры с одинаковых IP-адресов засчитываются, если происходят с интервалом не менее 2-х часов.

Дата начала обработки статистических данных - 27 января 2016 г.