Doping Effects of Metals on Electrical Conductivity of TiO2 from First-Principles Calculations

Hu Sun; Zhu Tian Xu; Di Zhang

doi:10.4028/p-0Z0q2w

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HomeMaterials Science ForumMaterials Science Forum Vol. 1102Doping Effects of Metals on Electrical...

Doping Effects of Metals on Electrical Conductivity of TiO₂ from First-Principles Calculations

Abstract:

Titanium is promising candidates for bipolar plates in fuel cell, electrolysis, etc., due to the excellent corrosion resistance of titanium oxide (TiO₂). However, TiO₂ also possesses poor electrical conductivity and leads to high power losses, so that the conductivity of titanium needs to be further improved. In this work, the effect of thirty-nine metals on the conductivity of TiO₂ was studied based on the first-principles merged with the Boltzmann transport equation and Deformation potential theory. The results show that the conductivity meets the target of 100 S∙cm^-1 proposed by the U.S. Department of Energy when TiO₂ doped with Cr, Sb, Ga, etc. The Sb-doped not only enhances carrier concentration, reduces relaxation time, but also improve the chemical bond. The intermediate bands induced by Au, W, Rh, etc. is a special conductivity enhanced mechanism.

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Periodical:

Materials Science Forum (Volume 1102)

Pages:

105-110

DOI:

https://doi.org/10.4028/p-0Z0q2w

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Online since:

October 2023

Authors:

Hu Sun*, Zhu Tian Xu, Di Zhang

Keywords:

Electrical Conductivity, First-Principles, Proton Exchange Membrane Fuel Cell, TiO₂

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