Dynamic Effect of Solvation on the Optical Properties of a CdTe Nanocrystal

Date

2013-03-01

Author

Malcıoğlu, Osman Barış
Raty, Jean-Yves

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Changes in the optical response of a CdTe quantum dot (QD) due to dynamic and surface effects are investigated using ab initio methods. The model successfully captures experimentally reported non-linear trends in the optical spectra. The combination of ab initio molecular dynamics, time-dependent DFT, and optical spectroscopy provides a very effective method to investigate various dynamic effects on very small QDs, and to explore generalizable trends for similar structures.

Subject Keywords

CDSE QUANTUM DOTS, GENERALIZED GRADIENT APPROXIMATION, AUGMENTED-WAVE METHOD, ULTRASOFT PSEUDOPOTENTIALS, LUMINESCENCE, LIGANDS, TRANSITION

URI

https://hdl.handle.net/11511/49049

Collections

Department of Physics, Article