Proceedings of September Meeting 2016 (NFM16)
Publication date: 14th June 2016
Controlling the surface of colloidal nanocrystals is paramount to maintain colloidal stability and to tune structural and electronic properties, but also for reducing the presence of trap states that deteriorate their optoelectronic performance. Using density functional theory (DFT) we evaluate the electronic structure of a zinc blende cadmium selenide nanocrystal, (CdSe)55(Cd13Cl26), upon removing 1–5 CdCl2 Z-type fragments from its surface. We find that two coordinated selenium atoms produce mid-gap electronic states capably of capturing photoexcited holes, but that could also behave as electron traps, depending on the position of the Fermi level. Three- and four-coordinated selenium atoms and under-coordinated surface cadmium atoms, on the other hand, produce states within the valence and conduction band, respectively, and contribute to wavefunction delocalization rather than electron trapping. We use a localized molecular orbital picture of the two coordinate selenium center to illustrates the non-bonding Se 4p orbital that is responsible for the mid-gap trap state.
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