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arXiv 1406.4487cond-mat.mtrl-scicond-mat.mes-hall
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CdS/ZnSe耦合量子点电子结构的第一性原理研究

First-principles study of the electronic structure of CdS/ZnSe coupled quantum dots

Nirmal Ganguli, S. Acharya, I. Dasgupta

摘要:

本文研究了CdS/ZnSe耦合量子点的电子结构。我们的计算显示CdS/ZnSe耦合量子点是II型的性质,其中阴离子p态在决定最高占据分子轨道(HOMO)的带偏移中起着重要的作用。通过改变耦合量子点组分的尺寸,可以调节HOMO和LUMO的偏移,从而提供了一个额外的控制参数来调节带隙和光学性质.我们的研究还表明,形成合金附近的界面上的带偏移的影响很小,虽然它影响的空间本地化的量子态从个别组件。比较应变对耦合量子点和核/壳纳米线的影响,我们发现应变实际上在耦合量子点的电子结构中没有作用,因为耦合量子点中界面的小有效面积有助于结构的大部分保持不受任何实质性应变的影响。我们认为,与核壳纳米线相比,量子限制是控制耦合量子点的电子性质的关键参数,因此应该是量子器件设计的理想候选者。

英文摘要:

We have studied the electronic structure of CdS/ZnSe coupled quantum dot, a novel heterostructure at the nano-scale. Our calculations reveal CdS/ZnSe coupled quantum dots to be of type-II in nature where the anion-p states play an important role in deciding the band offset for the highest occupied molecular orbitals (HOMO). We show that the offsets of HOMO as well as the lowest unoccupied molecular orbitals (LUMO) can be tuned by changing the sizes of the components of the coupled quantum dot, thereby providing an additional control parameter to tune the band gap and the optical properties. Our investigations also suggest that formation of alloy near the interface has very little influence on the band offsets, although it affects the spatial localization of the quantum states from the individual components. Comparing the influence of strain on coupled quantum dots and core/shell nanowires, we find strain practically has no role in the electronic structure of coupled quantum dots as the small effective area of the interface in a coupled quantum dot helps a large part of the structure remain free from any substantial strain. We argue that in contrast to core-shell nanowires, quantum confinement is the key parameter that controls the electronic properties of coupled quantum dot and should therefore be an ideal candidate for the design of a quantum device.

机构、总结、中文摘要均由AI分析而来,可能存在错误,请以论文正文为准。

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