Current Applied Physics, Vol.15, No.3, 319-325, 2015
TDPAC and first-principles study of electronic and structural properties of a Pd-vacancy complex in undoped germanium
Pd is one of the metals suitable for inducing low-temperature crystallization in Ge. However, it is not clear how residual Pd atoms are integrated into the Ge lattice. Therefore, time-differential gamma-gamma perturbed angular correlations (TDPAC) technique using the Pd-100(-> Rh-100) nuclear probe produced by recoil implantation has been applied to study the hyperfine interactions of this probe in single-crystalline undoped Ge. A Pd-vacancy complex aligned along the < 111 > crystallographic direction with a unique interaction frequency of 8.4(5) Mrad/s has been identified. This complex was measured to have a maximum relative fraction of about 76(4)% following annealing at 350 degrees C. Further annealing at higher temperatures reduced this fraction, possibly via dissociation of the complex. Calculations suggest dissociation energy of 1.94(5) eV for the complex. DFT calculations performed in this work are in reasonable good agreement with the experimental values for the electric-field gradient of the defect complex in Ge and Si for comparison. The calculations predict a split-vacancy configuration with the Pd on a bond-centred interstitial site having a nearest-neighbour semi-vacancy on both sides (V-PdBI-V) in Ge and Si. (C) 2015 Elsevier B.V. All rights reserved.
Keywords:Germanium;Metal-induced crystallization (MIC);Transition-metal (TM);Time-differential perturbed angular correlations (TDPAC);Density functional theory (DFT)