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Ab initio modeling of Be-H and Zn-H complexes in Si

Lookup NU author(s): Dr Jose Coutinho, Professor Patrick Briddon


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The interaction between hydrogen and group-II double acceptors Zn and Be in crystalline silicon is investigated by ab initio modeling. Observables like defect binding energies, local vibrational modes and electrical levels of Zn-H and Be-H are calculated and compared with the available measurements. Energetics indicate that whereas in Zn-H the formation of a strongly buckled Zn-H-Si unit is favored, in Be-H the hydrogen atom prefers to sit near the C-site. We show that the H atom is almost free to hop within the space enclosed between the substitutional impurity and its Si neighbors. © 2003 Elsevier B.V. All rights reserved.

Publication metadata

Author(s): Briddon PR; Coutinho J; Torres VJB

Editor(s): Bonde Nielsen K., Nylandsted Larsen A., Weyer G.

Publication type: Conference Proceedings (inc. Abstract)

Publication status: Published

Conference Name: Physica B: Condensed Matter, 22nd International Conference on Defects in (ICDS-22)

Year of Conference: 2003

Pages: 664-667

ISSN: 0921-4526

Publisher: Elsevier BV


DOI: 10.1016/j.physb.2003.09.106