Citation: LÜ Qiao-ya, LI Long-long, LI Ya-fang, MAO Jin-hua, CHEN Ting, ZHAO Yan-jie, LIU Li-qiang, LI Lu-yan. First-principles study on the photocatalytic properties of Cr-doped Cu₂O[J]. Journal of Fuel Chemistry and Technology, ;2019, 47(1): 98-103. shu

First-principles study on the photocatalytic properties of Cr-doped Cu₂O

1.
School of Science, Shandong Jianzhu University, Jinan 250101, China
2.
School of Materials Science and Engineering, Shandong Jianzhu University, Jinan 250101, China

Corresponding author: LI Lu-yan, liluyan@sdjzu.edu.cn
Received Date: 16 July 2018
Revised Date: 26 November 2018

Fund Project: Doctoral Foundation of Shandong Jianzhu University XNBS1535the National Natural Science Foundation of China 21603122Doctoral Foundation of Shandong Jianzhu University XNBS1538The project was supported by the National Natural Science Foundation of China(21603122), Natural Science Foundation of Shandong Province of China (ZR2016FB03) and Doctoral Foundation of Shandong Jianzhu University (XNBS1266, XNBS1535, XNBS1538)Natural Science Foundation of Shandong Province of China ZR2016FB03Doctoral Foundation of Shandong Jianzhu University XNBS1266

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It was found in recent years that inorganic semiconductor materials exhibited excellent photocatalytic performance and had broad application prospects in environmental treatment and energy conversion; in this aspect, Cu₂O semiconductor has attracted extensive attention owing its superior adsorption capacity for oxygen and high photo absorption coefficient. Considering that doping in Cu₂O could improve its photocatalytic efficiency in the visible region, in this work, the formation energy, electronic structure, and photocatalytic properties of Cu₂O doped with different concentrations of Cr were investigated by first-principle calculation. The results indicate that intrinsic Cu₂O shows semiconductor properties and the absorption of visible-light is weak; after doping with different concentrations of Cr and in different positions, the Cr-doped Cu₂O system are all stable and show metallic characteristics. Compared with intrinsic Cu₂O, the absorption peaks of Cr-doped Cu₂O in the visible-light range are enhanced. When two Cr atoms are doped in the nearest neighbor configuration, the absorption coefficient in the visible-light region is the largest, with the strongest photocatalytic efficiency. The density of states shows that the visible-light absorption of Cr-doped Cu₂O systems is mainly induced by the intra-band transition of electrons in Cr 3d states. The doping concentration and configuration influence mainly the physical properties of Cu₂O in the long wavelength range, but have little effect in the short wavelength range. Therefore, an increase in the doping concentration of Cr dopants and a change in the configuration can improve its photocatalytic efficiency in the visible region, and then promote the progress of Cu₂O application in photocatalysis.
- first principles,
- Cr doping,
- Cu₂O,
- electronic structure,
- photocatalysis
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First-principles study on the photocatalytic properties of Cr-doped Cu₂O