title: Tuning near-gap electronic structure, interface charge transfer and visible light response of hybrid doped graphene and Ag3PO4 composite: Dopant effects.
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.
authors.affiliation: Department of Applied Physics, School of Physics and Electronics, Hunan University, Changsha 410082, China.
authors.forename: Chao-Ni
authors.initials: CN
authors.lastname: He
authors.affiliation: Department of Applied Physics, School of Physics and Electronics, Hunan University, Changsha 410082, China.
authors.forename: Wei-Qing
authors.initials: WQ
authors.lastname: Huang
authors.affiliation: School of Materials Science and Engineering, Hunan University, Changsha 410082, China.|Department of Applied Physics, School of Physics and Electronics, Hunan University, Changsha 410082, China.
authors.forename: Liang
authors.initials: L
authors.lastname: Xu
authors.affiliation: Department of Applied Physics, School of Physics and Electronics, Hunan University, Changsha 410082, China.
authors.forename: Yin-Cai
authors.initials: YC
authors.lastname: Yang
authors.affiliation: Department of Applied Physics, School of Physics and Electronics, Hunan University, Changsha 410082, China.
authors.forename: Bing-Xin
authors.initials: BX
authors.lastname: Zhou
authors.affiliation: Department of Applied Physics, School of Physics and Electronics, Hunan University, Changsha 410082, China.
authors.forename: Gui-Fang
authors.initials: GF
authors.lastname: Huang
authors.affiliation: School of Materials Science and Engineering, Hunan University, Changsha 410082, China.
authors.forename: P
authors.initials: P
authors.lastname: Peng
authors.affiliation: Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China.
authors.forename: Wu-Ming
authors.initials: WM
authors.lastname: Liu