Dresden 2017 – scientific programme

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HL: Fachverband Halbleiterphysik

HL 90: Inhomogeneous Materials for Solar Cells

HL 90.1: Talk

Friday, March 24, 2017, 11:30–11:45, POT 81

Tailoring the electronic properties of semiconducting nanocrystal-solids: InAs embedded in SnS_x matrices — •Emilio Scalise¹, Stefan Wippermann¹, Giulia Galli², and Dmitri Talapin² — ¹Max-Planck-Institut für Eisenforschung GmbH, Düsseldorf, Germany — ²The University of Chicago, Chicago, Illinois, USA

Recent advances in wet chemical techniques enable the facile synthesis of nanocrystals (NCs) and their assembly into complex solid structures (NC-solids), offering exciting prospects for solar energy conversion, light emission and electronic applications. The properties of these composites are strongly determined by structural details at the NC/matrix interface and the composition of the embedding matrix. We carried out a systematic study of the interaction between InAs NCs and SnS_x matrices using a grand canonical ab initio thermodynamics approach to identify general trends for the stability of structural motifs possibly occurring at the NC/matrix interface. The resulting models have been used as a basis for ab initio molecular dynamics calculations to investigate the impact of different mass densities and stoichiometries on the internal matrix structure and the NC-solids’ electronic properties. We demonstrate that both the NC-matrix interface and the internal regions of the matrix show complex structural features, depending on specific synthesis conditions. Thus to obtain a detailed understanding of experimental data it is necessary to take into account such complex interfacial and matrix-internal structures beyond simplified NC-solid models. S. W. acknowledges BMBF NanoMatFutur grant 13N12972.