Applied Chemical Engineering

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

Zongbao Li

Department of Physics & Electronic Science, Tongren University

Lichao Jia

Department of Physics & Electronic Science, Tongren University

Xia Wang

Department of Physics & Electronic Science, Tongren University

Liangjie Wang

Department of Physics & Electronic Science, Tongren University

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

Keywords: Anatase TiO2, DFT, N-doped, C-doped, Formation Energy

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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.

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