New Research in Physics

Structural and electronic properties of TiO2 doped with Nb atoms

Author

Seyedeh Samaneh Ataei

Department of physics, kharazmi university

Abstract
The experimental measurements show a considerable increase of photoabsorption in the visible region and the conductivity in TiO2 through 3% Niobium incorporation. In the present work, we theoretically study the electronic and structural properties of Niobium doped TiO2 (at a concentration of about 3% with 2 Nb atoms) using ab-initio calculations based on solving the Kohn-Sham equations in the framework of Density Functional Theory. Our results show that substitutional Nb create a distortion of the crystal lattice around the defect and leads to increasing the distance between atoms and introducing electronic states localized mainly on adjacent Ti atoms. The calculated results related to the electronic density of states of the doped systems show the presence of electronic midgap states located at about 1 eV above the valence band edge. These electronic midgap states may result in an enhanced photoabsorption in low energy regions (e.g. in the visible light region). As the electronic properties play an important role in describing the material features our results would be used in electronic transport and energy applications.

Keywords

TiO2
Impurity
Electronic properties
DFT
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