单层和双层氧化锌纳米管的稳定性和电子性质

运用第一性原理方法研究了单层和双层ZnO纳米管的结构稳定性和电子性质.结果表明,单层管的稳定性随着纳米管直径的增大而增大,而双层管的稳定性几乎与纳米管的直径和厚度无关,并且双层管的稳定性比单层管高.所有纳米管都显示了直接带隙半导体特性.其中,双层管的带隙比单层管的带隙大,并且几乎与纳米管的直径和厚度无关.由于量子尺寸效应,纳米管的带隙比纤锌矿体材料的带隙大.

Stabilities and electronic properties of single-wall and double-wall ZnO nanotubes

The structural stability and electronic properties of single-wall (SW) and double-wall (DW) ZnO nanotubes (NTs) are investigated by using the first-principle approaches. It shows that the stabilities of SW ZnO NTs increase as the size increases, while the stabilities of DW ZnO NTs are almost independent of the diameter and thickness. All the NTs show direct band gap semiconductor characteristics. The band gaps of DW NTs are larger than those of SW NTs and are almost independent of the diameter and thickness. The band gaps of ZnO NTs become larger than that of the corresponding bulk wurtzite ZnO due to quantum size effect.