类石墨烯二硫化钼的第一性原理分析-first principle analysis of graphene-like molybdenum disulfide.docxVIP

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类石墨烯二硫化钼的第一性原理分析-first principle analysis of graphene-like molybdenum disulfide.docx

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类石墨烯二硫化钼的第一性原理分析-first principle analysis of graphene-like molybdenum disulfide

AbstractIn this thesis, using the first-principles method within the framework of density functional theory, we have studied structures, electronic energy band properties and magnetic behavior of molybdenum disulfide sheet (2H-MoS2, monolayer and bilayer) with the adsorption of 3d transition metal adatom (TM) Fe to its surface and interlayer, and bilayer MoS2 with various 3d TM atoms (Cr, Mn, Fe, Co and Ni) doped in its interlayer, aiming to provide a theoretical basis for potential spintronic applications. At the same time, we also explore the band structure changes of monolayer MoS2 on top of 1-5 layers of hBN substrate (MoS2/n-h-BN heterostructures). The results show that different number layers of h-BN can provide different lattice strain in single-layer MoS2 so as to realize the effective control of band structure.Firstly, functionalization of MoS2 sheet (monolayer and bilayer) by the adsorption of transition metal Fe adatom to its surface and interlayer has been investigated computationally by using the first-principles method within the framework of density functional theory. We find that the systems with absorption of Fe adatoms on the surfaces of both monolayer and bilayer MoS2 sheets are still semiconductors without spin polarization at the Fermi level. However, for the system with absorption of Fe adatom in the interlayer of bilayer MoS2 sheet, its electronic structure exhibits half-metal behavior, with 100 % spin polarization at the Femi level. Furthermore, on the basis of the first work, we continue to explore the structural, electronic band structure and magnetic properteies of bi-layer MoS2 with various 3d TM atoms (Cr, Mn, Fe, Co and Ni) doped in its interlayer. We find that local moments of the doping TM atoms are smaller than the magnetic moments of their free states and the Ni dopant shows zero magnetic moment. The spin polarization is found to be 100 % at the Fermi level for Cr and Fe or at the HOMO level for Mn and Co, which ensures a selective