Abstract Herein, we report a computational study on the electronic structures and spectroscopic properties of the Zn6−xCdxS6 cluster as model systems of semiconductor quantum dots (QDs). Additionally, the influence of the electric field in their structural, vibrational, optical, and electronic properties is presented. This computational modeling strategy predicts a general trend to the changes induced by the electric field applied in the local structure of these QDs systems, highlighting the order–disorder effects on the surface states in the functional properties of Zn6−xCdxS6 clusters. Overall, the theoretical results are consistent with the experimental trends observed for these QDs systems.

中文翻译：

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电场对作为半导体量子点模型系统的 Zn6−xCdxS6 簇的电子结构和光谱特性影响的理论研究

摘要在此，我们报告了对作为半导体量子点 (QD) 模型系统的 Zn6−xCdxS6 簇的电子结构和光谱特性的计算研究。此外，还介绍了电场对其结构、振动、光学和电子特性的影响。这种计算建模策略预测了由施加在这些 QDs 系统局部结构中的电场引起的变化的总体趋势，突出了有序 - 无序对 Zn6−xCdxS6 簇功能特性中表面状态的影响。总体而言，理论结果与这些 QD 系统观察到的实验趋势一致。