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21.
In the framework of density functional theory, using the plane-wave
pseudopotential method, the nitrogen vacancy ($V_{\rm N})$ in both
wurtzite and zinc-blende AlN is studied by the supercell approach.
The atom configuration, density of states, and formation energies of
various charge states are calculated. Two defect states are
introduced by the defect, which are a doubly occupied single state
above the valance band maximum (VBM) and a singly occupied triple
state below the conduction band minimum (CBM) for wurtzite AlN and
above the CBM for zinc-blende AlN. So $V_{\rm N}$ acts as a deep
donor in wurtzite AlN and a shallow donor in zinc-blende AlN. A
thermodynamic transition level $E({3 + } \mathord{\left/ {\vphantom
{{3 + } + }} \right. \kern-\nulldelimiterspace} + )$ with very low
formation energy appears at 0.7 and 0.6eV above the VBM in wurtzite
and zinc-blende structure respectively, which may have a wide shift
to the low energy side if atoms surrounding the defect are not fully
relaxed. Several other transition levels appear in the upper part of
the bandgap. The number of these levels decreases with the structure
relaxation. However, these levels are unimportant to AlN properties
because of their high formation energy. 相似文献
22.
研究了分子束外延方法生长的ZnO薄膜的光学特性,首先测量样品反射光谱,然后重点研究其光致发光光谱。实验中通过改变激发光的强度,以及采用波导配置和不同的实验几何配置等手段,观察到了ZnO薄膜中起源于激子-激子散射和电子-空穴等离子体复合发光的受激辐射,同时观察到两种配置下自发辐射谱中存在巨大的差异。通过对实验数据和理论计算结果的分析,初步认为造成了从ZnO薄膜表面和侧面得到的PL谱之间的显著区别原因有两种:一是非对称薄膜波导的吸收损耗造成的波长选择效应,二是薄膜波导对掠出射光的类似薄膜微腔的微腔效应。 相似文献