First-principles study on the photocatalytic properties of Cr-doped Cu<sub>2</sub>O

LÜ Qiao-ya; LI Long-long; LI Ya-fang; MAO Jin-hua; CHEN Ting; ZHAO Yan-jie; LIU Li-qiang; LI Lu-yan

Volume 47 Issue 1

Jan. 2019

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Article Navigation > Journal of Fuel Chemistry and Technology > 2019 > 47(1): 98-103

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.

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.

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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

Funds:

the National Natural Science Foundation of China 21603122

Natural Science Foundation of Shandong Province of China ZR2016FB03

Doctoral Foundation of Shandong Jianzhu University XNBS1266

Doctoral Foundation of Shandong Jianzhu University XNBS1535

Doctoral Foundation of Shandong Jianzhu University XNBS1538

Received Date: 2018-07-16
Rev Recd Date: 2018-11-26

Available Online: 2021-01-23

Publish Date: 2019-01-10

Abstract

Abstract

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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References(32)

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