Density functional theory calculations were performed to study the effect of shell encapsulation on the geometrical and electronic properties of pure and hybrid core-shell CdSe nanoclusters. The CdSe cores are distorted by the shells, and the shells exhibit distinct surface activity from the cores, which leads to remarkable changes in their electron transition behaviors. Although the electron and hole reorganization energies, which are related to the formation and recombination of electron-hole pairs, vary in a complicated way, their itemized contributions, potentials of electron extraction, ionization and affinity, and hole extraction (HEP), are dependent on the cluster size, shell composition and/or solvent. Our calculations suggest that the behaviors of charge carriers, free electrons and holes, in the semiconductor core-shell nanoclusters can be modulated by selecting appropriate cluster size and controlling the chemical composition of the shells.

进行密度泛函理论计算以研究壳包封对纯核壳CdSe纳米团簇和混合核壳CdSe纳米团簇的几何和电子性质的影响。CdSe核被壳扭曲，并且壳表现出与核截然不同的表面活性，这导致其电子跃迁行为发生了显着变化。尽管与电子-空穴对的形成和复合有关的电子和空穴重组能以复杂的方式变化，但它们的逐项贡献，电子提取，电离和亲和力以及空穴提取（HEP）的势能），取决于簇的大小，壳的组成和/或溶剂。我们的计算表明，可以通过选择合适的簇尺寸并控制壳的化学成分来调节半导体核-壳纳米团簇中的载流子，自由电子和空穴的行为。