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Ab-initio modeling of acceptor-hydrogen complexes in CdTe

Lookup NU author(s): Professor Patrick Briddon


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We have investigated the hydrogenation of group-V impurities (NTe, PTe and AsTe) in CdTe by computer modeling, using a pseudopotential density-functional method. For these complexes, we found that the lowest energy location for hydrogen is near the bond-center, closer to the acceptor atom, between a Cd atom and the acceptor. Metastable states by 0.5 eV above the ground state where found for structures where H is anti-bonding to NTe, PTe and AsTe. The calculated local vibrational mode (LVM) frequencies for the bond centered configurations agree within 3% of the experimental values, i.e. 3210cm-1 for NTe-H and 2022cm-1 for AsTe-H. Deuterium LVM induced shifts for AsTe-D fall within 4% of the experimental data. The observed wag mode for NTe-H is reproduced within 8%. A wag mode for AsTe-H and LVM frequencies for PTe-H are predicted. © 2006 Elsevier B.V. All rights reserved.

Publication metadata

Author(s): Alberto P, Torres VJB, Coutinho J, Briddon PR

Publication type: Conference Proceedings (inc. Abstract)

Publication status: Published

Conference Name: Physica B: Condensed Matter. 23rd International Conference on Defects in Semiconductors

Year of Conference: 2006

Pages: 775-777

ISSN: 0921-4526

Publisher: Elsevier BV


DOI: 10.1016/j.physb.2005.12.194

Library holdings: Search Newcastle University Library for this item

ISBN: 18732135