Core/Shell CdSe/CdTe Heterostructure Nanowires Under Axial Strain
Core/Shell CdSe/CdTe Heterostructure Nanowires Under Axial Strain
复制标题
DOI：
10.1021/jp907150d
复制
发表时间：
2010-01
影响因子：
3.7
通讯作者：
T. Sadowski;R. Ramprasad
中科院分区：
文献类型：
--
作者：
T. Sadowski;R. Ramprasad
采用从头计算方法研究了单轴应变（沿着纤锌矿c轴）对降维CdSe和CdTe体系电子结构的影响.在散装的情况下，在张力下的CdSe的带隙表现如预期的那样，随着c的增加而减小，而在压缩下的CdTe伴随着sp3到sp2的转变，导致带隙的减小。通过一系列的二维异质结板，被认为是应变的影响的价带偏移（VBO）之间的CdSe和CdTe，发现随着c晶格参数的增加而减少。单组分的CdSe和CdTe纳米线的带隙的变化严格遵循散装计算中得到的趋势，虽然纳米线的带隙的绝对值较大，由于量子限制。应变对核/壳异质结构纳米线中VBO的影响取决于核材料的选择。当CdSe被用作核心伴侣时...
An ab initio computational study was performed to assess the impact of uniaxial strain (along the wurtzite c axis) on the electronic structure of CdSe and CdTe systems of decreasing dimensionality. In bulk situations, the band gap of CdSe under tension behaves as expected, decreasing with increasing c, whereas CdTe under compression is accompanied by an sp3 to sp2 transition that results in a decrease in the band gap. Through a series of two-dimensional heterostructure slabs, the impact of strain on the valence band offset (VBO) between CdSe and CdTe was considered and found to decrease with increasing c lattice parameter. The variation of the band gap of single-component CdSe and CdTe nanowires strictly follows the trends obtained in the bulk calculations, although the absolute values of the nanowire band gap were larger due to quantum confinement. The impact of strain on the VBO in core/shell heterostructure nanowires was found to depend on the choice of core material. When CdSe is used as the core mate...