Density-Functional Study of the Electronic Structure and Optical Properties of Transparent Conducting Oxides In4Sn3O12 and In4Ge3O12

Abstract

are studied by the projector-augmented-wave method based on the density-functional theory within the generalized gradient approximation. The cation ordering of the two compounds is explored by means of first-principles calculations. It is found that the valence-band maximum of the materials is determined by the d states of metal elements and O-2p states; the conductionband minimum is occupied by an admixture of the O-2p states, In-5s states, and Sn-5s or Ge-4s states, respectively. The two compounds are direct-bandgap semiconductors. The low intensity of the absorption coefficient, reflectivity, and loss function shows that they are good transparent conducting oxides.

Perovskite-Type InCoO3 with Low-Spin Co3+: Effect of In–O Covalency on Structural Stabilization in Comparison with Rare-Earth Series

“…To our knowledge, this is the first identification of the nature of covalent bonding for A-site In 3+ ions in perovskite oxides, although the influence of such covalent bonding on crystal structure has been shown by the electronic structure calculations for some nonperovskite oxides such as hexagonal InMnO 3 . 23,70,71 For YCoO 3 , on the other hand, the higher-lying Y 5s state has negligibly small orbital overlap with the O 2p state and so they do not contribute to the valence band. Instead, there is a small contribution from the formally empty Y 4d states through orbital overlap with the O 2p state.…”

Optical, Electrical Properties and Structure of Multilayer Iron-Doped Indium–Tin Oxide Thin Films Sputtered on Preheated Glass Substrates

“…3133) The highly transparent and conductive a ternary compound In 4 Sn 3 O 12 in the In 2 O 3 SnO 2 system was prepared by RF magnetron sputtering. 10) Undoped In 4 Sn 3 O 12 and M-doped In 4.5 Sn 2 M 0.5 O 12 (M = Nb and Ta), 34) In 4+x Sn 3¹2x Sb x O 12 , 35) In 4 Ge 3 O 12 36) compounds are promising as an alternative material for ITO films because of its lower cost resulting from a lower In content. Moreover ITO films in comparison with FTO and AZO films possess better conductivity, are much smoother and more resistant to air and in acid or alkaline environments.…”