First-Principles Study on Water and Oxygen Adsorption on Surfaces of Indium Oxide and Indium Tin Oxide Nanoparticles

We present a first-principles study on surface structures of In2O3 and indium tin oxide (ITO) nanoparticles upon exposure to O2 and H2O molecules. It was found that dissociative chemisorption of O2 and H2O is facile on the metal-terminated oxide surfaces. O2 chemisorption is energetically more favorable than H2O dissociative chemisorption until the metal-terminated surfaces are saturated by chemisorbed O2 dimers, at which point the surfaces become virtually identical to the O-terminated surfaces and the dissociative chemisorption of H2O becomes the energetically preferred process. The calculated surface structures and the surface states as represented by the density of states spectra are in good agreement with experimental surface characterizations and the UPS photoelectron spectra of In2O3 and ITO thin films.

[1]  N. Armstrong,et al.  Surface composition and electrical and electrochemical properties of freshly deposited and acid-etched indium tin oxide electrodes. , 2007, Langmuir : the ACS journal of surfaces and colloids.

[2]  R. Guthrie,et al.  Continuous Synthesis of Tin and Indium Oxide Nanoparticles in Sub- and Supercritical Water , 2007 .

[3]  Jun Liu,et al.  Fabrication of fully transparent nanowire transistors for transparent and flexible electronics. , 2007, Nature nanotechnology.

[4]  R. Egdell,et al.  Band structure of indium oxide: Indirect versus direct band gap , 2007 .

[5]  R. Schlögl,et al.  Surface potential changes of semiconducting oxides monitored by high-pressure photoelectron spectroscopy : Importance of electron concentration at the surface , 2006 .

[6]  Gu Ying-ying,et al.  Preparation of ITO nano-powders by hydrothermal-calcining process , 2006 .

[7]  P. Limsuwan,et al.  NANOSTRUCTURE AND PROPERTIES OF INDIUM TIN OXIDE (ITO) FILMS PRODUCED BY ELECTRON BEAM EVAPORATION , 2006 .

[8]  R. Schlögl,et al.  Surface states, surface potentials, and segregation at surfaces of tin-doped In2O3 , 2006 .

[9]  P. Ordejón,et al.  First-principles analyses and predictions on the reactivity of barrier layers of Ta and TaN toward organometallic precursors for deposition of copper films. , 2005, Langmuir : the ACS journal of surfaces and colloids.

[10]  A. Cornet,et al.  Experimental and theoretical studies of indium oxide gas sensors fabricated by spray pyrolysis , 2005 .

[11]  K. Makhija,et al.  Indium oxide thin film based ammonia gas and ethanol vapour sensor , 2005 .

[12]  R. B. Tahar,et al.  Humidity‐Sensing Characteristics of Divalent‐Metal‐Doped Indium Oxide Thin Films , 2005 .

[13]  D. Ganguli,et al.  Indium tin oxide nano-particles through an emulsion technique , 2002 .

[14]  A. Kahn,et al.  Controlling the work function of indium tin oxide: differentiating dipolar from local surface effects. , 2002, Journal of the American Chemical Society.

[15]  Howard W. H. Lee,et al.  Synthesis and Characterization of Indium Oxide Nanoparticles , 2001 .

[16]  D. Sánchez-Portal,et al.  The SIESTA method for ab initio order-N materials simulation , 2001, cond-mat/0104182.

[17]  Xinyu Zhang,et al.  Synchrotron radiation photoelectron spectroscopy study of ITO surface , 2000 .

[18]  R. Friend,et al.  X-ray photoelectron spectroscopy of surface-treated indium-tin oxide thin films , 1999 .

[19]  Stephen R. Forrest,et al.  Three-Color, Tunable, Organic Light-Emitting Devices , 1997 .

[20]  Burke,et al.  Generalized Gradient Approximation Made Simple. , 1996, Physical review letters.

[21]  V. Bulovic,et al.  Transparent light-emitting devices , 1996, Nature.

[22]  Jackson,et al.  Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation. , 1992, Physical review. B, Condensed matter.

[23]  M. Brumbach,et al.  Modification of indium-tin oxide electrodes with thiophene copolymer thin films: optimizing electron transfer to solution probe molecules. , 2007, Langmuir : the ACS journal of surfaces and colloids.

[24]  K. Nebesny,et al.  Characterization of Indium−Tin Oxide Interfaces Using X-ray Photoelectron Spectroscopy and Redox Processes of a Chemisorbed Probe Molecule: Effect of Surface Pretreatment Conditions , 2002 .

[25]  Joon-Hyung Lee,et al.  Rapid rate sintering of nanocrystalline indium tin oxide ceramics: particle size effect , 2002 .