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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.
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
URL: http://dx.doi.org/10.1016/j.mssp.2006.08.044
DOI: 10.1016/j.mssp.2006.08.044
Notes: Symposium T: Germanium based semiconductors from materials to devices
