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Local vibrational modes of Zn-H-As defects in GaAs, ZnSe and ZnTe

Lookup NU author(s): Dr Jose Coutinho, Professor Patrick Briddon

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Abstract

The hydrogenation of the zinc acceptor in GaAs (ZnGa), and As acceptor in ZnSe (AsSe) and in ZnTe (AsTe), is studied by computer modeling using an ab initio pseudopotential density-functional method. We found that the lowest energy location for hydrogen is nearly bond-centered (closer to As) between Zn and As atoms. Also for GaAs:ZnH, ZnSe:AsH and ZnTe:AsH, antibonding As-H units were found to be metastable by 0.4, 0.5 and 0.7 eV, respectively. The calculated local vibrational modes and deuterium isotopic shifts agree within less than 4% of the experimental data. The correct ordering of the As-H stretch modes in GaAs and ZnSe is only reproduced when anharmonic effects are taken into account. © 2004 Elsevier B.V. All rights reserved.


Publication metadata

Author(s): Torres VJB, Coutinho J, Briddon PR

Publication type: Article

Publication status: Published

Journal: Computational Materials Science

Year: 2005

Volume: 33

Issue: 1-3

Pages: 145-147

ISSN (print): 0927-0256

ISSN (electronic):

Publisher: Elsevier BV

URL: http://dx.doi.org/10.1016/j.commatsci.2004.12.055

DOI: 10.1016/j.commatsci.2004.12.055

Notes: Proceedings of the E-MRS 2004 Spring Meeting: Symposium H: Atomic Materials Design: Modelling and Characterization.


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