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He CN, Huang WQ, Xu L, et al. Tuning near-gap electronic structure, interface charge transfer and visible light response of hybrid doped graphene and Ag3PO4 composite: Dopant effects. Sci Rep. 2016;6:22267doi: 10.1038/srep22267.
He, C. N., Huang, W. Q., Xu, L., Yang, Y. C., Zhou, B. X., Huang, G. F., Peng, P., & Liu, W. M. (2016). Tuning near-gap electronic structure, interface charge transfer and visible light response of hybrid doped graphene and Ag3PO4 composite: Dopant effects. Scientific reports, 622267. https://doi.org/10.1038/srep22267
He, Chao-Ni, et al. "Tuning near-gap electronic structure, interface charge transfer and visible light response of hybrid doped graphene and Ag3PO4 composite: Dopant effects." Scientific reports vol. 6 (2016): 22267. doi: https://doi.org/10.1038/srep22267
He CN, Huang WQ, Xu L, Yang YC, Zhou BX, Huang GF, Peng P, Liu WM. Tuning near-gap electronic structure, interface charge transfer and visible light response of hybrid doped graphene and Ag3PO4 composite: Dopant effects. Sci Rep. 2016 Feb 29;6:22267. doi: 10.1038/srep22267. PMID: 26923338; PMCID: PMC4770300.
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Sci Rep. 2016 Feb 29;6:22267. doi: 10.1038/srep22267.

Tuning near-gap electronic structure, interface charge transfer and visible light response of hybrid doped graphene and Ag3PO4 composite: Dopant effects.

Scientific reports

Chao-Ni He, Wei-Qing Huang, Liang Xu, Yin-Cai Yang, Bing-Xin Zhou, Gui-Fang Huang, P Peng, Wu-Ming Liu

Affiliations

  1. Department of Applied Physics, School of Physics and Electronics, Hunan University, Changsha 410082, China.
  2. School of Materials Science and Engineering, Hunan University, Changsha 410082, China.
  3. Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China.

PMID: 26923338 PMCID: PMC4770300 DOI: 10.1038/srep22267

Abstract

The enhanced photocatalytic performance of doped graphene (GR)/semiconductor nanocomposites have recently been widely observed, but an understanding of the underlying mechanisms behind it is still out of reach. As a model system to study the dopant effects, we investigate the electronic structures and optical properties of doped GR/Ag3PO4 nanocomposites using the first-principles calculations, demonstrating that the band gap, near-gap electronic structure and interface charge transfer of the doped GR/Ag3PO4(100) composite can be tuned by the dopants. Interestingly, the doping atom and C atoms bonded to dopant become active sites for photocatalysis because they are positively or negatively charged due to the charge redistribution caused by interaction. The dopants can enhance the visible light absorption and photoinduced electron transfer. We propose that the N atom may be one of the most appropriate dopants for the GR/Ag3PO4 photocatalyst. This work can rationalize the available experimental results about N-doped GR-semiconductor composites, and enriches our understanding on the dopant effects in the doped GR-based composites for developing high-performance photocatalysts.

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