Study on the Electronic Structure and Optical Properties of Nd-Incorporated Mg₂Si by First Principles

The electronic structures and optical properties of intrinsic Mg₂Si and Nd-incorporated Mg₂Si were studied by first principles. The result demonstrates that the Fermi energy level of Nd-incorporated Mg₂Si is located in the conduction band and it is n-type conduction. The absorption peak intensity of Nd-incorporated Mg₂Si is slightly smaller than that of the intrinsic Mg₂Si, but the absorption span is longer than that of the intrinsic Mg₂Si. The intrinsic Mg₂Si barely absorbs photons with energy lower than 0.5 eV, but Nd-incorporated Mg₂Si still has a large absorption. In addition, with the increase of Nd incorporating concentration, the absorption coefficient of Nd-incorporated Mg₅₄Si₂₇ increased gradually in far ultraviolet light. The results suggest that Nd incorporating can improve the absorption of Mg₂Si in the infrared and far ultraviolet region. It supplies a theoretical basis for preparing the photoelectric devices of rare earth incorporated Mg₂Si.