Dft-Based Computer Simulation Of The Physical Properties Of Transparent Conducting Oxide Of Delafossite-Type: Agino2 And Agyo2

In this paper, we present the results of a detailed computational study of the structural, electronics, optical, thermodynamic, and thermoelectric properties of the AgXO2 (X = In, Y) materials with delafossite-type structure, by using the "full-potential linearized augmented plane wave (FP-LAPW)" method. The calculated structural parameters of the title compounds are in excellent agreement with the available theoretical data. We have explored the dynamical stability of the AgXO2 compounds by investigating the phonon dispersion curves. The optoelectronic characteristics of the studied compounds were accurately described at the level of the "Trans Blaha modified Becke-Johnson (TB-mBJ)" approach to model the exchange-correlation potential. On the other hand, the optical characteristics of the AgInO2 and AgYO2 thin films were investigated in the wavelength range 200-750 nm for three different thicknesses: 300, 600 and 1300 nm on a transparent substrate (glass: n(glass) = 1.5, k(glass) = 0). Thermodynamic and thermoelectric properties of the considered compounds were predicted by employing the "quasi-harmonic Debye model" and the Boltzmann transport theory.