First Principles Study on Magnetic and Optical Properties of Single Layer CrSi₂

摘要： According to first-principle based on the density functional theory, the magnetic and optical properties of single layer CrSi2 are calculated and analyzed by plane wave pseudo potential method. The band structure, density of state, optical absorption spectra, reflectivity and energy loss function of single layer CrSi2 are obtained. The results show that single layer CrSi2 has the properties of metal and magnetism. The calculations of optical properties of single layer CrSi2 material deduce that it can absorb photons which belong to visible to ultraviolet region, even in far-infrared and far-ultraviolet regions. Single layer CrSi2 has a good optical permeability to photon (with energy from 13 to 40eV), which shows that single layer CrSi2 is suitable for optoelectronic devices, especially in infrared and vacuum ultraviolet detection applications.