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 language | American English |
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Article number | 034007 |
Number of pages | 7 |
Journal | Physical Review Applied |
Volume | 3 |
Issue number | 3 |
DOIs | |
State | Published - 19 Mar 2015 |
Bibliographical note
Publisher Copyright:© 2015 American Physical Society.
NREL Publication Number
- NREL/JA-5K00-62739