First principle calculations are performed to study the charge transfer and recombination dynamics at the interface of dye-(ZnO)_n hollow quantum dot (QD). It has been revealed that the extent of dye-ZnO interaction depends on the size of the QD which severely affects the driving force for charge transfer and recombination. The deep level conduction band of a particular sized-QD, (ZnO)₃₆ effectively couples with the donor orbital of dye resulting faster charge injection and slower recombination which demonstrates that the size of the QD is pivotal for determining the performance of such devices.

中文翻译：

---

基于空心ZnO QD的染料敏化太阳能电池中电荷转移和复合动力学的控制：从头算模拟

进行第一性原理计算以研究染料-（ZnO）_n空心量子点（QD）界面上的电荷转移和复合动力学。已经发现，染料-ZnO相互作用的程度取决于QD的大小，这严重影响电荷转移和重组的驱动力。特定尺寸的QD（ZnO）₃₆的深能级导带有效地与染料的供体轨道耦合，从而导致更快的电荷注入和更慢的重组，这表明QD的尺寸对于确定此类器件的性能至关重要。