二维半导体纳米材料磁性掺杂与自旋调控的第一性原理研究-凝聚态物理专业论文.docxVIP

生。基于理论计算，我们通过过渡金属掺杂二维材料的方式，提出一种零磁矩反 铁磁自旋极化半导体材料的设计概念。我们命名这种材料为 Half-semiconductor antiferromagnets。该新型磁性系统的提出不但丰富了现有磁序的基本认识，同时 也为实验上制备并超控自旋流提供了新的方案。 关键字：石墨炔；氮化硼；过渡金属；自旋态；第一性原理 II Abstract Two-dimensional semiconductor such as graphyne(GY), Graphdiyne(GDY) and BN sheet show attractive potential in future nanoelectronics due to their unique electronic properties. Transition-Metal(TM) doping can effectively manipulate the electronic structure and magnetic property of the systems. Such magnetic manipulation can promote the application of these two dimensional syatems in spintronics. In present work, useing first-principles method plus self-consistent Hubbard U approach, we systematilly study the manipulation effect of 3d transition metal on the two dimensional systems. Our studies provide theoretical evidence of the potential of the two dimensional systems in spintronics. The main results and conclusions can be summarized as follows: 3d TM adsorption on the electronic and magnetic properties of GY and GDY. We find that electronic structures of TM-GDY/GY are sensitive to the value of the on-site Coulomb energy of the TM 3d orbital. Using DFT+U method is crucial to accurately account for the electron correlation in these materials. By using linear response method, we obtain the Ueff value for all TM adatoms. We find that the adsorption of TM atom not only efficiently modulates the electronic structures of GDY/GY system but also introduces excellent magnetic properties, such as spin polarized half semiconductor. Such modulation originates from the charge transfer between TM adatom and GDY/GY sheet as well as the electron redistribution of the TM intra-atomic s, p, and d orbitals. Our results indicate that the TM adsorbed GDY/GY are excellent candidates for spintronics; Magnetic Exchange Coupling and Anisotropy of 3d Transition Metal Nanowires on GY. Applying two-dimensional monolayer materials in nanoelectronics and spintronics is hindered by the lack of ordered and separa