Passivating ligand and solvent contributions to the electronic properties of semiconductor nanocrystals
Description:
We examine in detail the impact of passivating ligands (i.e., amines, phosphines, phosphine oxides and pyridines) on the electronic and optical spectra of Cd{sub 33}Se{sub 33} quantum dots (QDs) using density functional theory (DFT) and time-dependent DFT (TDDFT) quantum-chemical methodologies. Most ligand orbitals are found deep inside in the valence and conduction bands of the QD, with pyridine being an exception by introducing new states close to the conduction band edge. Importantly, all li…
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Date:
January 1, 2012
Creator:
Fischer, S.; Crotty, A.; Kilina, S.; Ivanov, I. & Tretiak, S
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UNT Libraries Government Documents Department