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HL: Fachverband Halbleiterphysik
HL 71: New concepts and new materials
HL 71.7: Talk
Thursday, March 19, 2015, 11:45–12:00, EW 201
Nanointerfaces in InAs-Sn2S6 nanocrystal-ligand networks: atomistic and electronic structure from first principles — •Emilio Scalise1, Stefan Wippermann1, and Giulia Galli2 — 1Max-Planck-Institut für Eisenforschung, Düsseldorf, Germany — 2University of Chicago, Chicago, United States
Semiconducting nanocomposites – consisting of nanocrystals (NCs) embedded in a host matrix – offer exciting prospects for solar energy conversion, light emission and electronic applications. Recent advances in wet chemical synthesis techniques allow for the synthesis of nanocrystals, their assembly into superlattices and embedding into a host matrix completely using only inexpensive solution processing. However, the atomistic details of the resulting nanocomposites are poorly understood, due to the complexity of the synthesis conditions and the unavailability of robust experimental techniques to probe nanointerfaces at the microscopic level. Here we present a density functional theory investigation of the interaction of Sn2S6 ligands with InAs NCs. Employing a grand canonical approach, we considered a multitude of structural features possibly realized at the NC-ligand interface, such as surface termination, reconstructions and passivation, substitution of subsurface atoms, ligand dissociation, NC core-shell formation and the adsorption of the ligands on NCs with different structures. This study provides guidance about the experimental conditions which lead to specific structural motifs and highlights the impact of structural details on the electronic properties of the composite.