Ab Initio Study of Structural, Electronic, and Hyperfine Properties of n-type SnO2:Ta Semiconductor

G. N. DARRIBA; E. L. MUÑOZ; L. A. ERRICO; M. RENTERÍA

JOURNAL OF PHYSICAL CHEMISTRY C

AMER CHEMICAL SOC

Lugar: Washington; Año: 2014 vol. 118 p. 19929 - 19939

1932-7447

A detailed theoretical first-principles study of structural, electronic, and hyperfine properties at Sn and Ta sites of undoped and Ta-doped rutile SnO2 is presented, using the Full-Potential Augmented Plane Wave plus local orbitals (FP-APW+lo) method. In the Ta-doped systems we performed calculations for two different charge states. The predicted electric-field-gradient (EFG) tensor, the key magnitude in this study, for both charge states of the impurity result to be almost equal and in good agreement with Time-Differential Perturbed gamma-gamma Angular Correlation (TDPAC) results in 181Ta-doped SnO2 thin films. This study enables at present to discuss the origin of the EFG and the role played by the structural anisotropic contractions introduced by the Ta atom and the impurity charge state on the hyperfine properties. In order to determine the correct charge state of the impurity we performed energetic studies, predicting the metallic behavior of degenerate semiconductors, in agreement with resistivity experimental results obtained in samples with the same Ta dilution.