Surface structure of Sn-doped In2O3 (111) thin films by STM

High-quality Sn-doped In2O3 (ITO) films were grown epitaxially on yttria stabilized zirconia (111) with oxygen-plasma assisted molecular beam epitaxy (MBE). The 12 nm thick films, containing 2–6% Sn, are fully oxidized. Angle-resolved x-ray photoelectron spectroscopy (ARXPS) confirms that the Sn dopant substitutes In atoms in the bixbyite lattice. From XPS peak shape analysis and spectroscopic ellipsometry measurements it is estimated that, in a film with 6 at.% Sn, ~1/3 of the Sn atoms are electrically active. Reflection high energy electron diffraction (RHEED) shows a flat surface morphology and scanning tunneling microscopy (STM) shows terraces several hundred nanometers in width. The terraces consist of 10 nm wide orientational domains, which are attributed to the initial nucleation of the film. Low energy electron diffraction (LEED) and STM results show a bulk-terminated (1×1) surface, which is supported by first-principles density functional theory (DFT) calculations. Atomically resolved STM images are consistent with Tersoff–Hamann calculations that show that surface In atoms are imaged bright or dark, depending on the configuration of their O neighbors. The coordination of surface atoms on the In2O3(111)–1×1 surface is analyzed in terms of their possible role in surface chemical reactions.