论文标题
CDS-MOS2中通过接头分子中的超快电荷传递增强
Ultrafast Charge Transfer Enhancement in CdS-MoS2 via Linker Molecule
论文作者
论文摘要
利用低材料维度的混合系统具有设计纳米级设备的巨大潜力。量子点（QD） - 0D纳米结构 - 可以与2D单层结合使用，以在光伏和光催化水分裂方面取得成功。在这样的胶体系统中，诸如半胱氨酸等配体分子在装置性能中起着重要作用。配体分子在这些QD异质结构中的作用知之甚少。在这项研究中，采用时间依赖性密度功能理论（TD-DFT），以探索配体如何影响超快速时间尺度上的电荷转移。我们研究了有或没有有机接头分子的CDS-MOS2异质结构中的电荷传递动力学。我们发现配体分子增强了超快电荷转移，并且正如频段比对预测的那样，电子优先将电子从CDS转移到MOS2。电子动力学和时间进化的投影特征对离子温度和激发密度敏感。
Hybrid systems, which take advantage of low material dimensionality, have great potential for designing nanoscale devices. Quantum dots (QDs) -- a 0D nanostructure -- can be combined with 2D monolayers to achieve success in photovoltaics and photocatalytic water splitting. In such colloidal systems, ligand molecules such as cysteine play an important role in device performance. The role of the ligand molecule in these QD heterostructures is poorly understood. In this study, time-dependent density functional theory (TD-DFT) is employed in order to explore how the ligand affect the charge transfer at the ultra-fast timescale. We study the charge transfer dynamics in CdS-MoS2 heterostructures both with and without an organic linker molecule. We find that the ligand molecule enhances the ultrafast charge transfer, and that electrons are preferentially transferred from CdS to MoS2 as band alignment would predict. The electronic dynamics and time-evolved projection character are sensitive to the ionic temperature and excitation density.
