过渡金属原子吸附与掺杂单层黑磷的磁性研究-物理学、凝聚态物理专业论文.docxVIP

ABSTRACTA ABSTRACT A new type of two-dimensional material，black phosphorus，has attracted讲dely attention from domestic and foreign researchers because of its unique physical and chemical properties．The single layer of black phosphoru8 is direct band gap semiconductor,and its carrier mobility is slightly lower than graphene but is much higher than that of transition metal sulfides．It has broad application prospects in many fields，such new optoelectronic devices，spin electronic devices，optoelectronic devices，solar cells， biomedicine and In order to better promote the application of two-dimensional materials in the field of spin electronics， the electronic structure and magnetic properties of two—dimensional materials need to be modulated，and the more effective method is to absorb doped transition metal elements．At the same time，the biaxial strain also regulate the electronic structure and magnetic properties of the system．Therefore，the paper based the first principles calculation method of the density functional theory(DFT)，with 3x4 monolayer black phosphorus the research object，systematic investigation and analysis of the electronic structure and magnetic behavior of 3d transition metal adsorption and doped single layer black phosphorus， the results are follows (1)Study the adsorption of transition metals single layer black phosph01118，the most stable adsorption sites of transition metal atoms in the single layer of black phospborus in the space．In addition to the Ni atomic absorption and other atomic adsorption of black phosphorus systems have magnetic，magnetic is exchanged by the 3d orbitals of transition metal atom splitting caused by．The different types of adsorption atoms lead to different properties of the adsorption system：non magnetic III 万方数据 semiconductors，diluted semiconductors，diluted magnetic semiconductors and semi metals．These results indicate that the black phosphorus is ideal material for the fabrication of electron spin devices． (2)The study of tra