Calculation of the electronic and optical properties of indium tin oxide by density functional theory

Abstract Density functional theory (DFT) was used to calculate the bulk electronic and optical properties of indium tin oxide (ITO). The ITO model was constructed replacing indium atoms with tin atoms in the cubic unit cell of indium oxide. To allow more possibilities for tin atom substitution than afforded by the forty-atom primitive cell of indium oxide all eighty atoms of the unit cell were included in the stoichiometry (In32−xSnxO48) using periodic boundary conditions. A number of properties of ITO were calculated including the optical band gap, charge carrier density and plasma frequency. The dependence of the electronic and optical properties of ITO on a variety of parameters such as the tin content, cubic lattice parameter and the distance between adjacent tin atoms was investigated. The electronic and optical properties agreed well with experimental data and allowed insight into the origin of the electronic and optical properties of ITO.

[1]  E. Burstein.  Anomalous Optical Absorption Limit in InSb , 1954 .

[2]  S. Iwata,et al.  Study on Electronic Structure and Optoelectronic Properties of Indium Oxide by First-Principles Calculations , 1997 .

[3]  T. Moss.  The Interpretation of the Properties of Indium Antimonide , 1954 .

[4]  John C. C. Fan,et al.  Effect of O2 pressure during deposition on properties of rf‐sputtered Sn‐doped In2O3 films , 1977 .

[5]  High quality transparent heat reflectors of reactively evaporated indium tin oxide , 1982 .

[6]  C. Granqvist,et al.  Band-gap widening in heavily Sn-dopedIn2O3 , 1984 .

[7]  Electrical, Optical, and Structural Properties of Tin-Doped In2O3–M2O3 Solid Solutions (M=Y, Sc) , 2000 .

[8]  S. Iwata,et al.  Electronic Structure Analyses of Sn-doped In2O3 , 2001 .

[9]  R. Synowicki,et al.  Spectroscopic ellipsometry characterization of indium tin oxide film microstructure and optical constants , 1998 .

[10]  D. Mandler,et al.  Preparation and characterization of octadecylsilane monolayers on indium–tin oxide (ITO) surfaces , 2001 .

[11]  N. Mermin.  Thermal Properties of the Inhomogeneous Electron Gas , 1965 .

[12]  I. Hamberg,et al.  Evaporated Sn‐doped In2O3 films: Basic optical properties and applications to energy‐efficient windows , 1986 .

[13]  Y. Shapira,et al.  Effects of oxygen partial pressure during deposition on the properties of ion‐beam‐sputtered indium‐tin oxide thin films , 1990 .

[14]  Hany Aziz,et al.  Surface electronic structure of plasma-treated indium tin oxides , 2001 .

[15]  David L. Allara,et al.  Spontaneously organized molecular assemblies. 2. Quantitative infrared spectroscopic determination of equilibrium structures of solution-adsorbed n-alkanoic acids on an oxidized aluminum surface , 1985 .

[16]  Haeri Kim,et al.  Properties of dc magnetron sputtered indium tin oxide films on polymeric substrates at room temperature , 2001 .

[17]  E. Gawalt,et al.  Electrochemically Active Surface Zirconium Complexes on Indium Tin Oxide , 1999 .

[18]  G. Whitesides,et al.  Comparison of self-assembled monolayers on gold: coadsorption of thiols and disulfides , 1989 .

[19]  M. Marezio.  Refinement of the crystal structure of In2O3 at two wavelengths , 1966 .

[20]  S. Franzen,et al.  Indium Tin Oxide Plasma Frequency Dependence on Sheet Resistance and Surface Adlayers Determined by Reflectance FTIR Spectroscopy , 2002 .

[21]  Armistead,et al.  Modification of indium tin oxide electrodes with nucleic acids: detection of attomole quantities of immobilized DNA by electrocatalysis , 2000, Analytical chemistry.

[22]  G. G. Stokes.  "J." , 1890, The New Yale Book of Quotations.

[23]  C. Granqvist,et al.  Transparent and heat-reflecting indium tin oxide films prepared by reactive electron beam evaporation , 1982 .

[24]  M. Fox.  Optical Properties of Solids , 2010 .

[25]  A. Freeman,et al.  Chemical and Thin-Film Strategies for New Transparent Conducting Oxides , 2000 .

[26]  Formation of thiolate and phosphonate adlayers on indium-tin oxide: Optical and electronic characterization , 2002 .

[27]  Walter Kohn,et al.  Quantum Density Oscillations in an Inhomogeneous Electron Gas , 1965 .

[28]  H. Thorp,et al.  Oxidation kinetics of guanine in DNA molecules adsorbed onto indium tin oxide electrodes. , 2001, Analytical chemistry.

[29]  B. Delley.  An all‐electron numerical method for solving the local density functional for polyatomic molecules , 1990 .

[30]  Andrea Tanzer,et al.  Structural Evolution of Hexadecanethiol Monolayers on Gold during Assembly: Substrate and Concentration Dependence of Monolayer Structure and Crystallinity , 1998 .

[31]  M. Grätzel,et al.  Optical properties of tin‐doped indium oxide determined by spectroscopic ellipsometry , 1996 .

[32]  S. Franzen,et al.  Optical properties of indium tin oxide and fluorine-doped tin oxide surfaces: correlation of reflectivity, skin depth, and plasmon frequency with conductivity , 2002 .

[33]  E. M.,et al.  Statistical Mechanics , 2021, Manual for Theoretical Chemistry.

[34]  Ralph G. Nuzzo,et al.  Spontaneously organized molecular assemblies. 1. Formation, dynamics, and physical properties of n-alkanoic acids adsorbed from solution on an oxidized aluminum surface , 1985 .

[35]  Sung-Hwan Han,et al.  Formation of a Self-Assembled Monolayer of Diaminododecane and a Heteropolyacid Monolayer on the ITO Surface , 1999 .

[36]  J. C. Slater.  Symmetry and energy bands in crystals , 1972 .

[37]  C. Frisbie,et al.  Systems for orthogonal self-assembly of electroactive monolayers on Au and ITO: an approach to molecular electronics , 1995 .

[38]  T. Roisnel,et al.  Structural Studies of Tin-Doped Indium Oxide (ITO) and In4Sn3O12 , 1998 .

[39]  H. Ringsdorf,et al.  Formation and characterization of self-assembled films of thiol-derivatized poly(dimethylsiloxane) on gold , 1997 .

[40]  S. Bernasek,et al.  Surface Characterization and Modification of Indium Tin Oxide in Ultrahigh Vacuum , 2000 .

[41]  Godby,et al.  Accurate exchange-correlation potential for silicon and its discontinuity on addition of an electron. , 1986, Physical review letters.

[42]  X. W. Wang,et al.  FTIR investigation of RF plasma deposited indium-tin oxide films on glasses , 1996 .

[43]  Andrew G. Glen,et al.  APPL , 2001 .

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

[45]  M. Grunze,et al.  Preparation and characterization of self-assembled monolayers on indium tin oxide , 2000 .

[46]  A. Karyakin,et al.  Oriented immobilization of antibodies onto the gold surfaces via their native thiol groups. , 2000, Analytical chemistry.

[47]  N. Nakashima,et al.  Voltammetric and Electroreflectance Study of Thiol-Functionalized Viologen Monolayers on Polycrystalline Gold: Effect of Anion Binding to a Viologen Moiety , 1999 .