Tuning the Optical Band Gap of Semiconductor Nanocomposites-A Case Study with ZnS/Carbon.

摘要: The linear photochemical response of materials depends on two critical parameters: the size optical band gap determines onset excitation, whereas absolute energetic positions edges define reductive or oxidative character photo-generated electrons and holes. Tuning these characteristics is necessary for many potential applications can be achieved through changes in bulk composition particle size, adjustment surface chemistry application electrostatic fields. In this contribution influence fields investigated systematically with help standard DFT calculations a typical case, namely composites prepared from ZnS quantum dots functionalized carbon nanotubes. After comparing results existing qualitative quantitative experimental data, it shown conclusively, that details (especially defects) combination have largest influence. conclusion, development novel improved photoresponsive therefore will to integrate careful analysis interplay between chemistry, charges interaction material environment substrate.