Electronic Structures and Transport Properties of n-Type-Doped Indium Oxides

Abstract

Electrical and optical properties of transparent conducting oxides (TCOs) are of essential importance for optoelectronics. Electronic structures are keys to the understanding of these properties. The geometrical and electronic structures of body-centered cubic In 2 O 3 n-typedoped by Group 14 and fifth-period main group elements (Sb, Te and I) are systematically investigated. The calculated electronic structures reveal a good hybridization between the O-2p states and the s-states of Si, Ge and Sn, resulting in superior electronic properties, such as a freeelectron-like band feature, a large band width (> 2 eV), a low effective mass (m*=0.2m 0 ) and a high electron group velocity (≥8.35×10 5 m/s). The charge localization on the dopants leads to inferior electronic properties of In 2 O 3 doped by other dopants. The calculated defect formation energy indicates that the formation of both neutral and +1 charge state Sn is spontaneous in indium oxide.

Zr‐Doped Indium Oxide (IZRO) Transparent Electrodes for Perovskite‐Based Tandem Solar Cells

“…In2O3. This is in agreement with a previously reported DFT value of 0.90 eV [21] , but notably underestimates -as expected for DFT [22] the experimental value of ≥ 2.7 eV for a single crystal. [23] From the partial density of states ( Figure S10 states, and we found that the addition of Zr does not cause hybridization with these CBM states.…”

“…206), using a cut-off energy of 500 eV and 2  2  2, 4  4  4, and 8  8  8 k-meshes for the structure relaxation, selfconsistent calculation, and non-self-consistent calculation, respectively. In the structure relaxation, we use the Perdew-Burke-Ernzerhof [21] Figure S1. UV-vis-NIR transmittance and absorptance spectra of the IZRO films depending on the process pressure for a) before and b) after annealing, r(O2) for c) before and d) after annealing, the thickness of the film e) before and f) after annealing, influence of the postannealing temperature.…”

Materials for Transparent Electrodes: From Metal Oxides to Organic Alternatives

“…All the examples given in this section so far concerned Sn doped indium oxide, as it is currently the benchmark materials for inorganic transparent electrodes. However, it has been shown that indium oxide can also be efficiently doped by other elements such as Si, Ga or Mo [34][35][36][37] .…”

Geometrical structures, and electronic and transport properties of a novel two-dimensional β-GaS transparent conductor

“…In the absence of experimental data, an estimate of the relaxation time may be obtained by Here, μ, e, τ, and m * denote the carrier mobility, elementary charge, average relaxation time, and effective mass, respectively. The effective mass can be obtained by fitting the conduction band minimum by a parabola [30,31]   where ε(k), ħ, and k represent the band dispersion, the reduced Planck constant, and a wave vector, respectively. An effective mass of 0.42m 0 (m 0 : rest electron mass) is therefore obtained, which is slightly larger than those of the typical transparent conducting oxides (from 0.14m 0 to 0.35m 0 ), such as In 2 O 3 , SnO 2 , Ga 2 O 3 , and ZnO [29,[31][32][33].…”

“…The effective mass can be obtained by fitting the conduction band minimum by a parabola [30,31]   where ε(k), ħ, and k represent the band dispersion, the reduced Planck constant, and a wave vector, respectively. An effective mass of 0.42m 0 (m 0 : rest electron mass) is therefore obtained, which is slightly larger than those of the typical transparent conducting oxides (from 0.14m 0 to 0.35m 0 ), such as In 2 O 3 , SnO 2 , Ga 2 O 3 , and ZnO [29,[31][32][33]. The larger effective mass likely arises from the relatively increased contribution of the localized 3p states of the anions vs. the delocalized 4s states of the cations in 2D GaS, as shown in Fig.…”