Abstract
This review provides an analysis of the theoretical methods to study the effects of surface modification on structural properties of nanostructured indium tin oxide (ITO), mainly by organic compounds. The computational data are compared with experimental data such as X-ray diffraction (XRD), atomic force microscopy (AFM) and energy-dispersive X-ray spectroscopy (EDS) data with the focus on optoelectronic and electrocatalytic properties of the surface to investigate potential relations of these properties and applications of ITO in fields such as biosensing and electronic device fabrication. Our analysis shows that the change in optoelectronic properties of the surface is mainly due to functionalizing the surface with organic molecules and that the electrocatalytic properties vary as a function of size.
Highlights
Shadman Lakmehsari, M.; Ghandi, K.The applications of metal oxides in catalysis, sensing, electronics, and energy storage have been rapidly developed [1,2,3,4,5]
To investigate the effects of organic molecules with different dipole sizes on work function, Timpel et al, in another study, investigated the hole or electron injection mechanism on the surface of the indium tin oxide (ITO) [54]. Their model was based on an ITO slab, t-butyl-carbazolesubstituted phosphonic acid molecules, which were chemisorbed as a monolayer on the surface, and F4 TCNQ molecules were selected as a layer for physiosorbed binding to
It is shown that the best method to characterize the properties of the ITO theoretically is using density functional theory (DFT) and that using Vienna ab initio simulation package (VASP) is faster than other packages for these studies
Summary
Indium tin oxide (ITO) is one of the most important transparent conductive oxides (TCO), due to its unique optoelectronic properties [6,7,8,9,10] It is an n-type degenerate semiconductor with a band gap in the range of 3.5–4.3 eV [11]. Numerous computational and experimental methods have been implemented to investigate surface defects, surface interactions, binding between organic molecules and the surface, and structural properties of nanomaterials such as gold nanoparticles [18], CoBr2 nanolayers [19], CdO and ZnO [20] metal oxides and SnO2 /CdO, ITO and Zn2 SiO4 /ZnO nanocomposites [21,22,23,24]. At the end of this review, we mentioned some of the challenges and opportunities of ITO simulations
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