Ab-initio calculation of structural and electrical properties of amorphous TiO 2

Binay Prasai, Bin Cai, D. A. Drabold, M. K. Underwood, Ames P. Lewis

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

We used first-principle simulation methods to generate amorphous TiO 2 (a-TiO 2) models and obtained chemically-ordered amorphous networks. We analyzed the structural and the electronic properties of the resulting computationally generated structures. We propose that two peaks found in the Ti-Ti pair correlation correspond to the edge-sharing and the corner-sharing Ti-Ti pairs. Resulting coordination numbers for Ti (6) and O (3) and the corresponding angle distributions suggest that local structural features in bulk crystalline TiO 2 are retained in our a-TiO 2 models. The electronic density of states and the inverse participation ratio reveal that highly-localized tail states at the valence band edge are due to the displacement of O atoms from the plane containing three neighboring Ti atoms; whereas, the tail states at the conduction band edge are localized on over-coordinated Ti atoms. The Γ-point electronic gap of approximately 2.0 eV is comparable to calculated results for bulk crystalline TiO 2.

Original languageEnglish (US)
Title of host publicationMaterials Science and Technology Conference and Exhibition 2011, MS and T'11
Pages12-20
Number of pages9
StatePublished - 2011
Externally publishedYes
EventMaterials Science and Technology Conference and Exhibition 2011, MS and T'11 - Columbus, OH, United States
Duration: Oct 16 2011Oct 20 2011

Publication series

NameMaterials Science and Technology Conference and Exhibition 2011, MS and T'11
Volume1

Conference

ConferenceMaterials Science and Technology Conference and Exhibition 2011, MS and T'11
Country/TerritoryUnited States
CityColumbus, OH
Period10/16/1110/20/11

Keywords

  • Amorphous titania
  • Properties of titania

ASJC Scopus subject areas

  • Materials Science(all)

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