Electronic Bulk and Surface Properties of Titanium Dioxide Studied by DFT-1/2

Abstract

Transparent conductive oxides, such as TiO 2 , are important functional materials for optoelectronic and photovoltaic devices. We investigate the electronic bulk properties of the TiO 2 phases rutile and anatase with the DFT-1/2 method and obtain a quantitatively good description of their electronic band structures. We then applied this method to the (001) surfaces of rutile and anatase and calculated their ionization potentials (IPs) and work functions (WF). To relate these calculated surface properties with values from experiments, we evaluated the effect of varying the oxygen stoichiometry at the surface on both IP and WF.

Structural, Electrical and Corrosion Properties of Bulk Ti–Cu Alloys Produced by Mechanical Alloying and Powder Metallurgy

“…The four valence electrons in TiO 2 form covalent bonds with oxygen atoms, ensuring high chemical stability. With a band gap of approximately 3.2 eV, the sensing characteristics of TiO 2 can be enhanced by introducing additional energy levels to the conduction band through doping or imperfections [5][6][7].…”