Elsevier, Physica B: Condensed Matter, (376-377), p. 775-777
DOI: 10.1016/j.physb.2005.12.194
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We have investigated the hydrogenation of group-V impurities (N, P and As) 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 N, P and As. The calculated local vibrational mode (LVM) frequencies for the bond centered configurations agree within 3% of the experimental values, i.e. 3210cm for N H and 2022cm for As H. Deuterium LVM induced shifts for As D fall within 4% of the experimental data. The observed wag mode for N H is reproduced within 8%. A wag mode for As H and LVM frequencies for P H are predicted.