二硫化鉬奈米帶與其混合結構

Abstract

2004年石墨烯的發現是二維（2D）材料發展的關鍵性時刻。近年來，由於從2D材料出現的新性質和應用，許多非石墨烯層狀材料也成為重要的研究課題。\n 在本論文中，我們利用密度泛函理論（DFT）進行了對二硫化鉬奈米帶與其加上各種原子鏈的混合結構做了各種研究如結構，電子性質，能帶隙，局部電子態密度（LDOS）和磁化的性質。從我們的研究發現，二硫化鉬與不同的原子鏈混合時會改變原本的半導體性質,而有半金屬和導體的性質出現.

A new area of two-dimensional (2D) materials started in 2004, when graphene was successfully isolated from graphite. In recent years, there has been lots of research topic focusing on other(non-graphene) layered materials due to the new properties and applications that were found in 2D confinement.\n\nWithin this thesis, an ab-initio study of MoS2 nanoribbon with a wide variety of atomic chains deposited on it is performed by utilizing the framework of density functional theory(DFT). Properties like the structural, band gaps, electronic properties, local electronic density of states (LDOS) and magnetization are determined. We have found that depositing atomic chains,the band gap of MoS2 nanoribbons can be engineered, changing the initially semiconductor ribbon into half metallic and conductors.