中文摘要：

用第一性原理方法系统研究氧化锌/硫化锌超晶格纳米线和核壳结构纳米线的结构和电子性质.结构优化后,氧化锌/硫化锌异质结构纳米线和纯氧化锌或硫化锌纳米线结构相似.对于两种异质结构纳米线,能带结构显示他们都是直接带隙半导体.对于氧化锌/硫化锌超晶格纳米线,随着径向厚度的增加,能带变的越来越水平.对于核壳结构纳米线,分波态密度显示它们都是II型异质结构.研究有助于理解这类异质结构纳米线以及它们在电子发动机及光伏设备方面的应用.

英文摘要：

We study systematically structural and electronic properties of ZnO /ZnS superlattice nanowires and core-shell structural ZnO /ZnS nanowires with first-principles calculations. Relaxed structures of these heterostructural nanowires are found similar to those of homogeneous ZnO and ZnS nanowires. Band structures of heteronanowires show that they are direct-band gap semiconductors. For ZnO /ZnS superlattice nanowires,bands become flatter with the formation of minibands. For core-chell ZnO /ZnS nanowires,PDOS show that they are typeII heterostructures. These may be important in understanding structural and electronic properties of heterostructural nanowires and their utilization in electric generator and photovoltaic devices.