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Ab initio modeling of N-H, P-H and As-H defects in ZnSe

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


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We have investigated the hydrogenation of group-V impurities (N Se, PSe and AsSe) in ZnSe by ab initio modeling. From the energetics, we conclude that among all sites considered for the H-atom, the bond centered location between Zn and the substitutional impurity, is the favorite. Metastable states by 0.6, 0.4 and 0.5 eV were found for structures where H is antibonded to N, P and As, respectively. The calculated local vibrational mode frequencies for N-H and As-H agree well with the available experimental data, whereas a 2331 cm-1 stretch and a 392 cm-1 wag mode frequencies are anticipated for P-H. © 2003 Published by Elsevier B.V.

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: 272-274

ISSN: 0921-4526

Publisher: Elsevier BV


DOI: 10.1016/j.physb.2003.09.066