6533b82afe1ef96bd128b735

RESEARCH PRODUCT

Semiconductor-metal transitions in liquidIn100−xSexalloys: A concentration-induced transition

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The electronic and structural properties of ${\mathrm{In}}_{100\ensuremath{-}x}{\mathrm{Se}}_{x}$ liquid alloys close to their melting points have been investigated by combining x-ray-absorption experiments with ab initio molecular-dynamics simulations. Extended x-ray-absorption fine-structure data have been acquired at both the In and Se K edges in a large concentration range $(x=20%$ to $x=50%$ of Se content). Ab initio molecular-dynamics simulations have been carried out at the two most extreme concentrations explored experimentally. Liquid InSe is found to retain a semiconducting behavior which results from a low-dimensional structure, reminiscent of that of the ambient solid phase, characterized by strong In-Se interactions within tetrahedral units. On the other side, the ${\mathrm{In}}_{80}{\mathrm{Se}}_{20}$ liquid alloy shows a metalliclike behavior which is correlated to a more dense-packed structure.