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A first-principles study of small CdnSen quantum dots (QDs) (n = 6, 13, and33) has been performed for the study of QD-sensitized solar cells. We assessedthe effects of the passivating thiol-radical ligands on the optimizedstructure, the energy gap, and on the absorption spectrum. The simplest thiol,methanethiol, and four other thiol type ligands, namely - cysteine (Cys),mercaptopropionic acid (MPA), and their reduced-chain analogues, wereinvestigated. We have come to the following conclusions. (a) Thiol-radicalligands possessed greater effects on the structure and electronic properties ofthe CdSe QDs than thiol ligands alone. (b) The sulfur 3p orbitals werelocalized as the midgap states for the thiol-radical-ligated complex, whichaltered the absorption spectrum of bare Cd6Se6 by inducing a new lower energyabsorption peak at 2.37 eV. (c) The thiol-radical-ligated complex was alsofound to be sensitive to the position and number of ligands. (d) Both the aminegroup on Cys and the carboxyl group on Cys and MPA showed a strong tendency tobond with the neighboring Cd atom, especially when the length of the ligand wasreduced. This formation of Cd-N and Cd-O bonds resulted in smaller HOMO-LUMOgaps and a stronger binding between the ligands and the surface atoms of CdSenanoclusters.

A First-Principles Study of CdSe Nanoclusters Capped by Thiol Ligands