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首页> 外文期刊>Physical review >Tunneling properties versus electronic structures in Si/SiO_2/Si junctions from first principles
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Tunneling properties versus electronic structures in Si/SiO_2/Si junctions from first principles

机译：从第一原理到Si / SiO_2 / Si结中隧穿性能与电子结构的关系

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摘要

Using first-principles calculations, we study tunneling properties and electronic structures of Si(001)/SiO_2/Si(001) junctions in a wide energy range covering the local energy gap in the SiO_2 regions. We show that the. tunneling spectra T(E) as functions of energy E have overall similarity to the projected densities of states (PDOS) at the centers of the SiO_2 regions, but T(E) and PDOS have significant difference in their dependencies on the SiO_2 thickness. From the energy dependencies of T(E) and PDOS, distinctive energy ranges are recognized in the valence and conduction bands, reflecting the local electronic structures in the SiO_2 region induced from the Si regions. From the difference in the SiO_2-thickness dependencies of T(E) and PDOS and from eigenchannel analysis, we find that the tunneling wave function inside the SiO_2 region decreases with a decay rate which itself decreases as the tunneling distance increases, resulting in a smaller averaged decay rate per length for a thicker SiO_2 region. These results provide a rich picture for the SiO_2 barrier in the aspects of tunneling and local electronic structures, and a theoretical framework generally applicable to other tunneling barriers.
机译：使用第一性原理计算，我们研究了Si（001）/ SiO_2 / Si（001）结的隧穿性质和电子结构，该结在较宽的能量范围内覆盖了SiO_2区域的局部能隙。我们证明了这一点。隧道光谱T（E）作为能量E的函数与SiO_2区域中心的投影态密度（PDOS）总体上相似，但是T（E）和PDOS对SiO_2厚度的依赖性存在显着差异。从T（E）和PDOS的能量依赖性，在价带和导带中识别出独特的能量范围，反映了从Si区域感应的SiO_2区域中的局部电子结构。从T（E）和PDOS的SiO_2厚度依赖性的差异以及本征通道分析，我们发现SiO_2区域内的隧穿波函数以衰减率减小，衰减率随着隧穿距离的增加而减小，从而减小了较厚的SiO_2区域的每长度平均衰减率。这些结果为SiO_2势垒在隧穿和局部电子结构方面提供了丰富的图片，并且为通常适用于其他隧穿势垒的理论框架提供了丰富的图片。

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