Entropy-Driven Clustering in Tetrahedrally Bonded Multinary Materials

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Abstract

Compositional inhomogeneities in multielemental materials typically form due to lowering of the energy relative to the homogeneous phase. Here, we demonstrate an entropy-driven mechanism in the zinc-blende derived cation-substituted multinary compounds Cu2SnS3 (CTS) and Cu2ZnSnS4 (CZTS). Using a motif-based model Hamiltonian and Monte Carlo simulations, we find that disorder leads to a redistribution of the structural motifs in such a way to create cation clustering. The associated formation of (sub-) nanometer-scale compositional inhomogeneities can cause potential fluctuations with detrimental consequences for photovoltaic applications.

Original languageAmerican English
Article number034007
Number of pages7
JournalPhysical Review Applied
Volume3
Issue number3
DOIs
StatePublished - 19 Mar 2015

Bibliographical note

Publisher Copyright:
© 2015 American Physical Society.

NREL Publication Number

  • NREL/JA-5K00-62739

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