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Atypical quantum confinement effect in silicon nanowires

机译:硅纳米线中的非典型量子限制效应

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摘要

The quantum confinement effect (QCE) of linear junctions of silicon icosahedral quantum dots (IQD) and pentagonal nanowires (PNW) was studied using DFT and semiempirical AM1 methods. The formation of complex IQD/PNW structures leads to the localization of the HOMO and LUMO on different parts of the system and to a pronounced blue shift of the band gap; the typical QCE with a monotonic decrease of the band gap upon the system size breaks down. A simple one-electron one-dimensional Schrodinger equation model is proposed for the description and explanation of the unconventional quantum confinement behavior of silicon IQD/PNW systems. On the basis of the theoretical models, the experimentally discovered deviations from the typical QCE for nanocrystalline silicon are explained.
机译:利用DFT和半经验AM1方法研究了硅二十面体量子点(IQD)和五边形纳米线(PNW)线性结的量子约束效应(QCE)。复杂的IQD / PNW结构的形成导致HOMO和LUMO定位在系统的不同部分,并导致带隙出现明显的蓝移。随着系统尺寸的增加,带隙单调减小的典型QCE下降了。为了描述和解释硅IQD / PNW系统的非常规量子约束行为,提出了一个简单的一维一维Schrodinger方程模型。在理论模型的基础上,说明了从实验中发现的与典型纳米晶硅QCE的偏差。

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