The effect of Ta dopant on the electronic and optical properties of anatase TiO₂: a first-principles study

Electronic structure and effective mass analysis of doped TiO$_2$ (anatase) systems using DFT+$U$

“…Improved conductivity in Nb-doped anatase has also been observed experimentally [42,44,45,46]. Similar electronic structures (DOS plots) for Nb and Ta were also obtained in previous DFT studies [40]. In case of W-doped anatase, W orbital associated states were formed both in the midgap and also at the conduction band edge (see Fig.…”

“…This would mean that Ta-doped TiO 2 would show improved electronic conductivity. A previous DFT study also concluded the metallic nature of Ta-doped TiO 2 [40]. The band gap was essentially unchanged, which could mean that Tadoped TiO 2 to have transparency similar to that of pristine TiO 2 .…”

Optical and electronic properties of transparent conducting Ta:TiO2 thin and ultra-thin films: the effect of doping and thickness

“…in anatase phase by employing the Drude-Lorentz model. 56 In both cases this behavior was associated to the free carrier contribution, as already observed for other TCO in thin film form (e.g. ITO, AZO and Ga-doped ZnO), for which the occurrence of plasmonic excitations have been verified.…”

Influence of Ch substitution on structural, electronic, and thermoelectric properties of layered oxychalcogenides (La0.5Bi0.5O)CuCh (Ch = S, Se, Te): a new insight from first principles

“…39 The previous reports have successfully carried out this method for various systems. 40,41 The norm-conserving pseudopotential methods are used to approach all-electron potentials. For Cui, Chj, and Ok atoms, the Troullier-Martins (TM) method [42][43][44] are used, while for La and Bi atoms, the Goedecker-Hartwigsen-Hutter-Teter (GHHT) method 45,46 are used.…”