First-Principles Calculation of Cr/S Co-doped Rutile TiO₂

• Autorzy: Li Jianning , Wu Fang , Shi Jianying , Ma Lei , Yan Xiaobing , Yang Nan , Ding Bangfu , Zheng Shukai

Identyfikatory

DOI

10.2478/msp-2020-0042

• Języki publikacji: EN

Abstrakty

EN

The electronic structures and optical properties of pure, Cr, S single- and Cr/S co-doped rutile TiO₂ were calculated by the first-principle plane wave pseudopotential method based on density functional theory. The calculated results indicate that the three different doping ways can lead to lattice distortion in the rutile TiO₂ and introduce local electronic states in the forbidden band of TiO₂. The local energy levels in the forbidden band of TiO₂ are mainly contributed by Cr-3d and S-3p orbital. Compared with pure TiO₂, the absorption edges (i.e. the edge of the main peak) of the doped TiO₂ have different blue shifts; however, the light response ranges of the doped systems are extended, especially in the case of Cr single- and Cr/S co-doped TiO₂. The extension of the visible light response range of the doped TiO₂ may enhance its visible light photocatalytic performance. In addition, the co-doped TiO₂ has a stronger oxidation ability, which may increase the catalytic efficiency of TiO₂.

Słowa kluczowe

EN

Cr/S co-doped rutile TiO2; optical properties; first principles

• Wydawca: De Gruyter
• Czasopismo: Materials Science Poland
• Rocznik: 2020
• Tom: Vol. 38, No. 2
• Strony: 253--262
• Opis fizyczny: Bibliogr. 21 poz., tab., rys.

Twórcy

autor

Li Jianning

• College of Electronic and Information Engineering, Hebei University, Baoding 071002, China
• Research Center for Computational Materials and Device Simulations, Hebei University, Baoding 071002, China

autor

Wu Fang

• College of Electronic and Information Engineering, Hebei University, Baoding 071002, China

autor

Shi Jianying

• College of Electronic and Information Engineering, Hebei University, Baoding 071002, China

autor

Ma Lei

• College of Electronic and Information Engineering, Hebei University, Baoding 071002, China

autor

Yan Xiaobing

• College of Electronic and Information Engineering, Hebei University, Baoding 071002, China

autor

Yang Nan

• College of Electronic and Information Engineering, Hebei University, Baoding 071002, China

autor

Ding Bangfu

• College of Electronic and Information Engineering, Hebei University, Baoding 071002, China

autor

Zheng Shukai

• College of Electronic and Information Engineering, Hebei University, Baoding 071002, China
• Research Center for Computational Materials and Device Simulations, Hebei University, Baoding 071002, China

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