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首页> 外文期刊>Solid State Communications >Electronic structure and optical absorption spectra of CdSe covered with ZnSe and ZnS epilayers
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Electronic structure and optical absorption spectra of CdSe covered with ZnSe and ZnS epilayers

机译：ZnSe和ZnS外延层覆盖的CdSe的电子结构和吸收光谱

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Using the first-principles methods we compute the electronic structure and the absorption spectra for a wurtzite CdSe (0001) slab covered with zincblende ZnSe and ZnS epilayers. For each structure we compute the DOS and the imaginary part of the dielectric function. We find that the semiconductor passivation shifts the 'near Fermi-level' states of the bare CdSe slab down to lower energy levels. The migration suggests the decrease of surface effects and energy loss. We observe the substantial reduction of the abnormal peaks in the absorption spectra of the bare CdSe slab, which seems to be a consequence of the DOS migration. This is consistent with the experimental results that a proper passivation enhance the luminescence efficiency. We also study the case that the epilayer surface is terminated with PH3 and find the PH3 passivation also reduces the surface state to some extent. (c) 2005 Elsevier Ltd. All rights reserved.
机译：使用第一原理方法，我们计算了覆盖有闪锌矿ZnSe和ZnS外延层的纤锌矿CdSe（0001）平板的电子结构和吸收光谱。对于每种结构，我们计算DOS和介电函数的虚部。我们发现，半导体钝化将裸CdSe平板的“近费米能级”状态降低到较低的能级。迁移表明表面效应和能量损失减少。我们观察到裸露的CdSe平板吸收光谱中异常峰的显着减少，这似乎是DOS迁移的结果。这与适当的钝化增强发光效率的实验结果一致。我们还研究了外延层表面被PH3终止的情况，发现PH3钝化也会在一定程度上降低表面状态。 （c）2005 Elsevier Ltd.保留所有权利。

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