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. Author manuscript; available in PMC: 2017 Aug 1.
Published in final edited form as: Coord Chem Rev. 2016 Apr 19;320-321:216–237. doi: 10.1016/j.ccr.2016.03.012

Fig. 7.

Fig. 7

Relationship between surface vacancy defects and electronic energy states via DFT. (a) A CdSe QD with regularly spaced atomic vacancies shows no surface states in the HOMO or LUMO orbital wavefunctions. (b) If the vacancies diffuse to yield local aggregates, they form HOMO traps on the surface, which can turn the fluorescence off. (c) Shallow trap dynamics of a CdSe QD with both Cd and Se vacancies, showing that energy levels fluctuate over time as vacancies diffuse. The s and p orbitals near the 0 energy level are the HOMO levels which show fluctuations on the femtosecond time scale, randomly trapping the hole, which may indicate blinking and spectral diffusion. Figure is reproduced from reference [162] with permission.