Study of electronic and optical properties of Sc-, Y-, Ti-doped transparent conducting oxide

619-626Transparent conducting oxides have important applications as optoelectronic devices. First principles calculations have been performed to study the electronic and optical properties of Sc-, Y- and Ti-doped transparent conducting oxide (TCO) material CdO. The dielectric functions, absorption coefficients and transmittance spectra have been computed to study the effect of doping. The density of states have also been investigated to interpret the calculated optical spectra in terms of inter band transitions. The valence electron charge density is plotted to understand the redistribution of charges on introduction of transition metal ions. The electrical conductivity and Hall coefficient have also been calculated. The calculated band gap for pure CdO which is 0.51 eV increases significantly with doping. The band gaps for Sc-, Y- and Ti- doped CdO are 2.67, 2.83 and 2.53 eV, respectively, which are in good agreement with experimental measurements