Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
10714267 | Physica B: Condensed Matter | 2012 | 7 Pages |
Abstract
The structural, elastic, electronic and optical (x=0) properties of doped Sn1âxBixO2 and Sn1âxTaxO2 (0â¤xâ¤0.75) are studied using the first-principles pseudopotential plane-wave method within the local density approximation. The independent elastic constants Cij and other elastic parameters of these compounds have been calculated for the first time. The mechanical stability of the compounds with different doping concentrations has also been studied. The electronic band structure and density of states are calculated and the effect of doping on these properties is also analyzed. It is seen that the band gap of the undoped compound narrowed with dopant concentration, which disappeared for x=0.26 for Bi doping and 0.36 for Ta doping. The materials thus become conductive oxides through the change in the electronic properties of the compound for xâ¤0.75, which may be useful for potential application. The calculated optical properties, e.g. dielectric function, refractive index, absorption spectrum, loss-function, reflectivity and conductivity of the undoped SnO2 in two polarization directions are compared with both previous calculations and measurements.
Related Topics
Physical Sciences and Engineering
Physics and Astronomy
Condensed Matter Physics
Authors
M.A. Ali, A.K.M.A. Islam,