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Vibrational modes of sulfur defects in GaP

Lookup NU author(s): Professor Jon Goss, Professor Patrick Briddon


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First principles calculations carried out on GaP containing sulfur donors 32SP (95%) and 34SP (5%) show that both the neutral and ionized donors are located on substitutional sites and have weak S-Ga bonds. For the sulfur impurity in its positive charge state the calculations give gap modes for 32S and 34S at frequencies close to those found experimentally. Modes within the gap are also predicted for neutral sulfur at frequencies within a few cm-1 of their charged-state counterparts. However, the So donor has a very low apparent charge (i.e. oscillator strength), its calculated integrated absorption cross section being only ∼3% of that for the SP+ defect. These results support an earlier explanation of the failure to detect gap modes from So in infrared measurements. Calculated and observed apparent charges for the SP+ donor are compared, and the importance of taking due account of the different geometries that apply to the theoretical calculations and infrared experiments is emphasized.

Publication metadata

Author(s): Leigh RS, Sangster MJL, Newman RC, Goss JP, Jones R, Torres VJB, Oberg S, Briddon PR

Publication type: Article

Publication status: Published

Journal: Physical Review B: Condensed Matter and Materials Physics

Year: 2003

Volume: 68

Issue: 3

Pages: 333041-333044

ISSN (print): 0163-1829

ISSN (electronic): 1550-235X

Publisher: American Physical Society


DOI: 10.1103/PhysRevB.68.033304


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