Density function theory on the electronic structure property of anatase TiO2 doped by N or C with different percents

Zongbao Li, Lichao Jia, Xia Wang, Liangjie Wang

Article ID: 1355
Vol 4, Issue 2, 2021

VIEWS - 956 (Abstract) 173 (PDF)

Abstract


Formation energy, crystal structure and electronic structure of C, N doped anatase TiO2 are calculated based on the density functional theory of plane-wave ultrasoft pseudopotential. Results indicate that, due to doping of the C or N atoms in anatase TiO2, the lattice distorts obviously. The substitution of C tends to Ti site while N tends to O site. All the substitutions lead to the red shift of the optical absorption and increasing coefficient of light absorption. When N concentrations are 2.08% and 3.13% in N-doped TiO2, the highest photocatalytic activity is obtained, while it is 2.08% for C-doped one.

Keywords


Anatase TiO2; DFT; N-doped; C-doped; Formation Energy

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DOI: https://doi.org/10.24294/ace.v4i2.1355

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