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Studies of the VO centre in Ge using first principles cluster calculations

Lookup NU author(s): Professor Patrick Briddon


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The small or near-zero band gap of germanium found by supercell local density functional treatments causes difficulties in the study of the properties of charged defects in Ge. Here, we use large H-terminated Ge clusters together with a non-linear core corrected (NLCC) Ge pseudopotential to explore the structure, vibrational and electrical properties of the vacancy-oxygen complex (VO). The cluster possesses a gap sufficiently wide to contain defect related energy levels, thus allowing us to model the three charge states of the defect. The local vibrational modes (LVM) calculated for the neutral (VO0), negatively charged (VO-) and double negative (VO=) defect are 602, 684 and 694 cm- 1, and can be favourably compared with experimental values of 621, 669 and 716 cm- 1, respectively [Markevich VP, et al. Physica B 2003; 340-2, 844-8]. Using substitutional gold (Aus) as a marker defect, electric levels of VO are found at E (-/ 0) = Ev + 0.30 eV and E (= /-) = Ec - 0.29 eV, in excellent agreement with the respective experimental enthalpies for hole and electron emission Δ Hh (-/ 0) ≃ 0.32 eV and Δ He (= /-) = 0.26 eV, respectively. Finally, the migration, dissociation and reorientation energies of the defect are also reported. © 2006 Elsevier Ltd. All rights reserved.

Publication metadata

Author(s): Carvalho A, Jones R, Coutinho J, Shaw M, Torres VJB, Oberg S, Briddon PR

Editor(s): Claeys, C; Peaker, T; Svensson, B; Vanhellemont, J

Publication type: Conference Proceedings (inc. Abstract)

Publication status: Published

Conference Name: E-MRS 2006 Spring Meeting

Year of Conference: 2006

Pages: 489-493

ISSN: 1369-8001

Publisher: Materials Science in Semiconductor Processing: Pergamon


DOI: 10.1016/j.mssp.2006.08.044

Notes: Symposium T: Germanium based semiconductors from materials to devices