Effects of dopant states on the electronic structures in tungsten doped TiO$_2$

POSTER

Abstract

Despite the broad range of applicabilities for TiO$_2$ as a photocatalytic material, only about $3\%$ of the solar spectrum (ultraviolet) can be utilized due to its wide intrinsic band gap. Therefore, considerable efforts have been made to extend the photoresponse of TiO$_2$-based systems further into the visible-light region using dopants. In this work, we explore the electronic structures of tungsten doped TiO$_2$ using an {\it ab-initio} tight-binding method, called F{\small IREBALL}, which is based on density functional theory (DFT) with nonlocal pseudopotentials within the local density approximation (LDA). Our calculations provide an initial glance into electronic properties required for acceptable photocatalysis.

Authors

  • Hao Wang

    Brigham Young University

  • James Lewis

    Brigham Young University