IFLP   13074
INSTITUTO DE FISICA LA PLATA
Unidad Ejecutora - UE
congresos y reuniones científicas
Título:
Structural and electronic properties of Ta-doped sapphire semiconductor: new experiments and ab initio calculations
Autor/es:
E. L. MUÑOZ, G. N. DARRIBA, L. A. ERRICO, P. D. EVERSHEIM, H.M. PETRILLI , AND M. RENTERÍA
Lugar:
San Pablo, Brasil
Reunión:
Workshop; 13th Brazilian Workshop of Semiconductors Physics; 2007
Institución organizadora:
USP, Brasil.
Resumen:
The semiconductor
a-Al2O3 (zapphire) have important technological
applications due to its mechanical, thermal, and optical properties. Some of
these applications are related with its use as substrates, radiation detector
crystals, diluted magnetic semiconductors (DMS), etc.
In this work new γ-γ Perturbed Angular Correlation (PAC) experiments
in radioactive 181Ta-implanted sapphire single crystals are
presented. In previous experiments [Phys. Stat. Sol. (b) 242, 1928 (2005)],
only one of the two observed hyperfine interactions, with a very small
population, could be assigned to 181Ta probes located at
substitutional cation sites, due to the irreversible process generated by a
high temperature thermal annealing in air performed to eliminate the radiation
damage. In the new one, the sample was carefully annealed at lower temperatures
in many steps achieving to locate 100 % of the impurities at substitutional
cation sites. Two hyperfine interactions were observed, one of them assigned to
Ta impurities at free of defects cation sites and the other with distant damage.
The PAC results are compared with PCM predictions and ab initio calculations. The ab initio calculations were performed
with the FP-LAPW method in the framework of the Density Functional Theory,
using WIEN2K code. The PCM calculations were performed with and without the structural
relaxations predicted by the FP-LAPW calculations.
The excellent agreement between
the FP-LAPW predictions and the experimental results for the electric-field
gradient (in magnitude, orientation and symmetry) enables to determine the
structural relaxations introduced by the impurity in the host lattice and the charge
state of the impurity level introduced in the band gap of the semiconductor. This results in a double donor level, which
is not ionized at room temperature.