Dye-sensitization of CdS nano-cage - A density functional theory approach
- Department of Physics, D. J. College, Baraut, U.P.-250611 (India)
- Department of Chemistry, J. V. College, Baraut, U.P.-250611 (India)
- Fysikum, Albanova University Center, Stockholm University, S-106 91 Stockholm (Sweden)
- High Pressure and Synchrotron Radiation Physics Division, Bhabha Atomic Research Centre, Trombay, Mumbai-400085 (India)
Quantum dots a few nanometer in size exhibit unique properties in comparison to bulk due to quantum confinement. Their properties can be tuned according to their sizes. Dye sensitized quantum dot (DSQD) solar cells are based on the same principle with surface dangling bonds as a challenge. Researches have shown the existence and stability of nano-cages which are assembled such as to minimize the surface dangling bonds and hence maximize stability. Here, we report a first principles DFT study of optical and electronic properties of CdS-cage (Cd{sub 34}S{sub 34}) sensitized with nkx-2388 dye in three different geometric configurations of dye attachment. A significant distortion is found to occur in the geometric structure of the cage when it interacts strongly with the dye. The relative positioning of dye and cage energy levels is found to be different in different configurations. The absorption spectrum has been analyzed with the help of natural transition orbitals (NTO).
- OSTI ID:
- 22606293
- Journal Information:
- AIP Conference Proceedings, Journal Name: AIP Conference Proceedings Journal Issue: 1 Vol. 1731; ISSN APCPCS; ISSN 0094-243X
- Country of Publication:
- United States
- Language:
- English
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