Influence of the “second gap” on the transparency of transparent conducting oxides: An <i>ab initio</i> study

  • Viet-Anh Ha
    Université catholique de Louvain Institute of Condensed Matter and Nanoscience (IMCN), , Chemin étoiles 8, bte L7.03.01, Louvain-la-Neuve 1348, Belgium
  • David Waroquiers
    Université catholique de Louvain Institute of Condensed Matter and Nanoscience (IMCN), , Chemin étoiles 8, bte L7.03.01, Louvain-la-Neuve 1348, Belgium
  • Gian-Marco Rignanese
    Université catholique de Louvain Institute of Condensed Matter and Nanoscience (IMCN), , Chemin étoiles 8, bte L7.03.01, Louvain-la-Neuve 1348, Belgium
  • Geoffroy Hautier
    Université catholique de Louvain Institute of Condensed Matter and Nanoscience (IMCN), , Chemin étoiles 8, bte L7.03.01, Louvain-la-Neuve 1348, Belgium

抄録

<jats:p>Transparent conducting oxides (TCOs) are essential to many technologies. These materials are doped (n- or p-type) oxides with a large enough band gap (ideally &gt;3 eV) to ensure transparency. However, the high carrier concentration present in TCOs leads additionally to the possibility for optical transitions from the occupied conduction bands to higher states for n-type materials and from lower states to the unoccupied valence bands for p-type TCOs. The “second gap” formed by these transitions might limit transparency, and a large second gap has been sometimes proposed as a design criteria for high performance TCOs. Here, we study the influence of this second gap on optical absorption using ab initio computations for several well-known n- and p-type TCOs. Our work demonstrates that most known n-type TCOs do not suffer from second gap absorption in the visible even at very high carrier concentrations. On the contrary, p-type oxides show lowering of their optical transmission for high carrier concentrations due to second gap effects. We link this dissimilarity to the different chemistries involved in n- versus typical p-type TCOs. Quantitatively, we show that second gap effects lead to only moderate loss of transmission (even in p-type TCOs) and suggest that a wide second gap, while beneficial, should not be considered as a needed criteria for a working TCO.</jats:p>

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