氧化锌纳米线的稳定性和电子性质

Stabilities and electronic properties of ZnO nanowires

摘要:

运用第一性原理方法研究了四种尺寸的ZnO纳米线的结构稳定性和电子性质. 结果表明，纳米线的稳定性随着尺寸的增大而增大. 所有ZnS纳米线显示了直接带隙半导体特性. 由于量子尺寸效应，纳米线的带隙比纤锌矿体材料的带隙大，并且随着纳米线直径的增大而减小.

Abstract:

The structural stabilities and electronic properties of four kinds of ZnO nanowires (NWs) are investigated by using first-principles approaches. It shows that the stability of ZnO NWs increases as the size increases. The band gaps of ZnO NWs become larger than that of the corresponding bulk wurtzite ZnO due to quantum size effect, and decrease as the size increases.