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中国物理学会期刊

拉伸形变下BC3纳米管的能带结构

CSTR: 32037.14.aps.59.4194

Band structures of strain-deformed BC3 nanotubes

CSTR: 32037.14.aps.59.4194
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  • 运用紧束缚能带理论,研究拉伸形变下BC3纳米管的能带结构. 研究表明:随着拉伸和压缩强度的不断增加,BC3纳米管的导带能级和价带能级逐渐靠近,最终发生能带交叠. 压缩形变下能带的交叠程度可达05 eV,而拉伸形变下只有02 eV. 对于扶手椅型BC3纳米管,随着拉伸和压缩的不断增加,BC3纳米管首先由直接半导体转化为间接半导体,进而发生能带的交叠,表现出金属性. 在无形变时,扶手椅型BC3纳米

     

    By using the tight-binding energy band theory, we study the band structures of BC3 nanotubes under stretching and compressing deformations, the conductivity band turns more and more close to the valence band of the BC3 nanotubes and eventually they overlap each other with the increase of tension. Furthermore, the results obtained show that the overlap under compressing is bigger than that under stretching. The biggest overlap under compressing is up to 05 eV, but it is only 02 eV under stretching. In addition, for armchair BC3 nanotubes, the results of band structures show that with the increase of tension, the BC3 nanotube transforms into an indirect semiconductor from a direct semiconductor, and then leads to the band overlap. The armchair BC3 nanotube is an unstable narrow-gap semiconductor, because a little compress (et=-0003) can convert it transform into an indirect semiconductor from a direct semiconductor. For zigzag BC3 nanotubes, a slight deformation can turn into a direct semiconductor having only one allowed wave vector from a direct semiconductor having all wave vectors, owing to the existence of two flat conductivity and valence bands.

     

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