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Studies of the VO centre in Ge using first principles cluster calculations
School of Physics, University of Exeter.
School of Physics, University of Exeter.
Department of Physics, University of Aveiro.
School of Natural Science, University of Newcastle upon Tyne.
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2006 (English)In: Materials Science in Semiconductor Processing, ISSN 1369-8001, E-ISSN 1873-4081, Vol. 9, no 4-5, p. 489-493Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
2006. Vol. 9, no 4-5, p. 489-493
National Category
Computational Mathematics
Research subject
Scientific Computing
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URN: urn:nbn:se:ltu:diva-6431DOI: 10.1016/j.mssp.2006.08.044ISI: 000243574100013Scopus ID: 2-s2.0-33845210216Local ID: 4a7a1100-9f09-11df-a707-000ea68e967bOAI: oai:DiVA.org:ltu-6431DiVA, id: diva2:979316
Note
Validerad; 2006; 20100803 (andbra)Available from: 2016-09-29 Created: 2016-09-29 Last updated: 2018-07-10Bibliographically approved

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