Structural and electronic properties of glassy GeSe2 surfaces

Xiaodong Zhang and D. A. Drabold
Phys. Rev. B 62, 15695 – Published 15 December 2000
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Abstract

We report first-principles structural models of surfaces of glassy GeSe2 (gGeSe2). The structural properties of bulk and surface gGeSe2 are compared with recent experimental data. The first diffraction peaks in the partial structure factors are accurately reproduced in both the surface and bulk models. We also examine the transition of the local bonding environment from the bulk to the surface. The surface reconstruction involves creation of several edge-sharing tetrahedra and electronic states are easily delocalized through rings formed in the reconstruction.

  • Received 6 June 2000

DOI:https://doi.org/10.1103/PhysRevB.62.15695

©2000 American Physical Society

Authors & Affiliations

Xiaodong Zhang and D. A. Drabold

  • Department of Physics and Astronomy, Condensed Matter and Surface Science Program, Ohio University, Athens, Ohio 45701

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Vol. 62, Iss. 23 — 15 December 2000

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