Energetics of hydrogen/lithium complexes in silicon analyzed using the Maxwell construction

Andrew J. Morris, C. P. Grey, R. J. Needs, and Chris J. Pickard
Phys. Rev. B 84, 224106 – Published 14 December 2011

Abstract

We have studied hydrogen/lithium complexes in crystalline silicon using density-functional-theory methods and the ab initio random structure searching (AIRSS) method for predicting structures. A method based on the Maxwell construction and convex hull diagrams is introduced, which gives a graphical representation of the relative stabilities of point defects in a crystal and enables visualization of the changes in stability when the chemical potentials are altered. We have used this approach to study lithium and hydrogen impurities in silicon, which models aspects of the anode material in the recently suggested lithium-ion batteries. We show that hydrogen may play a role in these anodes, finding that hydrogen atoms bind to three-atom lithium clusters in silicon, forming stable {H,3Li} and {2H,3Li} complexes, while the {H,2Li} complex is almost stable.

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  • Received 28 July 2011

DOI:https://doi.org/10.1103/PhysRevB.84.224106

©2011 American Physical Society

Authors & Affiliations

Andrew J. Morris1,*, C. P. Grey2, R. J. Needs3, and Chris J. Pickard1

  • 1Department of Physics and Astronomy, University College London, Gower Street, London WC1E 6BT, United Kingdom
  • 2Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, United Kingdom
  • 3Theory of Condensed Matter Group, Cavendish Laboratory, University of Cambridge, J. J. Thomson Avenue, Cambridge CB3 0HE, United Kingdom

  • *andrew.morris@ucl.ac.uk.

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Vol. 84, Iss. 22 — 1 December 2011

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