We have coupled electron microscopy and energy dispersive spectroscopy experiments with \textit{ab-initio} modeling to study the solubility and diffusion of Au in Bi2Te3. We found that thermal annealing of Au films results in Au concentrations in Bi2Te3 above the previously reported solubility limit. The time scale of Au diffusion into Bi2Te3 is also much greater than expected. To explain our observations, we calculate defect formation energies and diffusion barriers within DFT. We identify an interstitial mechanism consistent with the previously observed low solubility and (rapid) anisotropic diffusion. However, the lower formation energies of substitutional defects suggest that they may be active in our experiments and explain the high observed concentrations.
@article{arxiv.1305.0528,
title = {Energetics and diffusion of gold in bismuth telluride},
author = {Michael C. Shaughnessy and Josh D. Sugar and Norm C. Bartelt and Jonathan A. Zimmerman},
journal= {arXiv preprint arXiv:1305.0528},
year = {2013}
}