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Lookup NU author(s): Dr Jose Coutinho,
Dr Michael Shaw,
Professor Patrick Briddon
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Spin-polarized density functional calculations are carried out on Er and Er-oxygen defects in crystalline Si. We find that the interstitial site is favored but the diffusion barrier of Er-i is only 1.9 eV, and inevitably Er-i forms complexes with impurities and intrinsic defects following postimplantation anneals. Er forms many defects with oxygen, and we argue that optically inactive Er2Si2O7 precipitates coexist alongside active Er-i-O-n clusters. The latter are unstable when neutral and possess a range of second donor levels around E-c-0.1 eV. We suggest that those with either deep levels or very shallow ones are inefficient room-temperature optical centers. The Er-i-O-3 defect has a donor level and symmetry consistent with observations of the room-temperature luminescence intensity and low-temperature crystal-field splitting.
Author(s): Prezzi D, Eberlein TAG, Jones R, Filhol JS, Coutinho J, Shaw MJ, Briddon PR
Publication type: Article
Publication status: Published
Journal: Physical Review B
ISSN (print): 1098-0121
ISSN (electronic): 1550-235X
Publisher: American Physical Society
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