Defect effects on the electronic, valley, and magnetic properties of the two-dimensional ferrovalley material VSi₂N₄

Due to their novel spin and valley properties, two-dimensional (2D) ferrovalley materials are expected to be promising candidates for next-generation spintronic and valleytronic devices. However, they are subject to various defects in practical applications. Therefore, the electronic, valley, and magnetic properties may be modified in the presence of the defects. In this work, utilizing first-principles calculations, we systematically studied the effects of defects on the electronic, valley, and magnetic properties of the 2D ferrovalley material VSi₂N₄. It has been found that C doping, O doping, and N vacancies result in the half-metallic feature, Si vacancies result in the metallic feature, and V vacancies result in a bipolar gapless semiconductor. These defect-induced electronic properties can be effectively tuned by changing defect concentration and layer thickness. Since the impurity bands do not affect the K and K' valleys, valley polarization is well maintained in O-doped and N-defective systems. Importantly, these defects play a crucial role in modifying the magnetic properties of the pristine VSi₂N₄, especially the magnitude of local magnetic moments and the magnetic anisotropy energy. Detailed analysis of the density of states demonstrates that the variations of the total magnetic moment and magnetic anisotropy energy with biaxial strain are determined by the electronic states near the Fermi level rather than the type of defect, which provides a new understanding of the effects of defects on the magnetic properties of 2D materials. Moreover, the layer thickness can affect the magnetic coupling between defects and surrounding V atoms. Our results offer insight into the electronic, valley, and magnetic properties of VSi₂N₄ in the presence of various point defects.