Understanding the electronic structure of CdSe quantum dot-fullerene (C60) hybrid nanostructure for photovoltaic applications

By using the density-functional tight binding method, we studied the electronic structure of CdSe quantum dot(QD)-buckminsterfullerene (C-60) hybrid systems as a function of both the size of the QD and concentration of the fullerene molecule. Our calculation reveals that the lowest unoccupied molecular orbital energy level of the hybrid CdSeQD-C-60 systems lies on the fullerene moiety, whereas the highest occupied molecular orbital (HOMO) energy level lies either on the QD or the fullerene depending on size of the CdSe QD. We explored the possibility of engineering the energy level alignment by varying the size of the CdSe QD. With increase in size of the QD, the HOMO level is shifted upward and crosses the HOMO level of the C-60-thiol molecule resulting transition from the type-I to type-II band energy alignment. The density of states and charge density plot support these types of band gap engineering of the CdSe-C-60 hybrid systems. This type II band alignment indicates the possibility of application of this nanohybrid for photovoltaic purpose. 9C) 2014 AIP Publishing LLC.