纳米CDS集群中自聚合效应的研究

IF 0.2 Q4 PHYSICS, MULTIDISCIPLINARY
A.M. Assilbekova, A.A. Aldongarov, I.S. Irgibaeva
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引用次数: 0

摘要

量子点,如硫化镉(CdS),是一种半导体纳米晶体,具有独特的光学性质,包括宽范围激发、尺寸可调的窄发射光谱和高光稳定性。量子点的尺寸和组成可以改变,以获得所需的发射特性,并使其适用于各种光学和生物医学应用。在本文中,使用基于密度泛函紧密结合(DFTB)的计算机建模方法,考虑了自聚集对CdS纳米颗粒的电子吸收光谱和偶极矩的影响。研究的对象是四个CdS结构和每个簇的两个聚集二聚体模型。硫化镉簇的二聚体的构建表明,与初始单体相比,可以实现更高水平的钝化。在这种情况下,二聚体的构建应该沿着单体的偶极矩的方向进行,以使其最小化。因此,可以假设偶极矩在硫化镉纳米团簇中陷阱态的形成中起着关键作用,并且钝化问题被减少到使偶极矩最小化。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
АССМОТРЕНИЕ ВЛИЯНИЯ САМОАГРЕГИРОВАНИЯ В НАНОРАЗМЕРНЫХ КЛАСТЕРАХ CDS
Quantum dots, such as cadmium sulfide (CdS), are semiconductor nanocrystals that possess unique optical properties, including wide­range excitation, size­tunable narrow emission spectra and high pho­tostability. The size and composition of quantum dots can be varied to obtain the desired emission prop­erties and make them suitable for various optical and biomedical applications. In this article, the effect of self­aggregation on the electronic absorption spectra and on the dipole moment in CdS nanoparticles is considered using computer modeling methods based on the density functional tight­binding (DFTB). The object of the study is four CdS structures and two models of an aggregated dimer for each cluster. The construction of dimers of cadmium sulfide clusters showed that a higher level of passivation can be achieved in comparison with the initial monomers. In this case, the construction of dimers should occur along the direction of the dipole moment of the monomer in order to minimize it. Therefore, it can be assumed that the dipole moment plays a key role in the formation of trap states in nanosized clusters of cadmium sulfide, and the problem of passivation is reduced to minimizing the dipole moment.
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