Abstract
First-principle density functional theory simulations have been performed to predict the electronic structures and optoelectronic properties of ultrathin indium tin oxide (ITO) films, having different thicknesses and temperatures. Our results and analysis led us to predict that the physical properties of ultrathin films of ITO have a direct relation with film thickness rather than temperature. Moreover, we found that a thin film of ITO (1 nm thickness) has a larger absorption coefficient, lower reflectivity, and higher transmittance in the visible light region compared with that of 2 and 3 nm thick ITO films. We suggest that this might be due to the stronger surface strain effect in 1 nm thick ITO film. On the other hand, all three thin films produce similar optical spectra. Finally, excellent agreement was found between the calculated electrical resistivities of the ultrathin film of ITO and that of its experimental data. It is concluded that the electrical resistivities reduce along with the increase in film thickness of ITO because of the short strain length and limited bandgap distributions.
Highlights
Transparent conducting oxide (TCO) films have been employed in widespread commercial applications due to their high electrical conductivity and high optical transparency in the visible range [1]
The electronic structures of ultrathin films of Indium tin oxide (ITO) were first studied to reveal the microscopic view at the atomistic level
The 1 nm thick ITO structure has a smaller Density of States (DOS) in the conduction band region (0–5 eV), which is due to the partial hybridization of the antibonding orbitals
Summary
Transparent conducting oxide (TCO) films have been employed in widespread commercial applications due to their high electrical conductivity and high optical transparency in the visible range [1]. Indium tin oxide (ITO) is a typical TCO which has a wide bandgap of ~3.8 eV and high transparency (> 80%) in the visible range [2]. These superior physical characteristics are responsible for its wide range of applications in some mainstream optoelectronic devices such as touch screens, flat panel displays, solar cells, and defrosters [3,4,5,6]. The electronic structure of ITO can be accurately calculated using the DFT+U scenario, thereby leading to good agreement between the calculated optical transmission and its experimental observations [19]
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