title: Forming heterojunction: an effective strategy to enhance the photocatalytic efficiency of a new metal-free organic photocatalyst for water splitting.
abstract: Photocatalytic water splitting is a new technology for the conversion and utilization of solar energy and has a potential prospect. One important aspect of enhancing the photocatalytic efficiency is how to improve the electron-hole separation. Up to now, there is still no ideal strategy to improve the electron-hole separation. In this article, for metal-free organic photocatalysts, we propose a good strategy- forming heterojunction, which can effectively improve the electron-hole separation. We provide a metal-free organic photocatalyst g-C12N7H3 for water splitting. The stability of g-C12N7H3 has been investigated, the X-ray diffraction spectra has been simulated. Using first-principles calculations, we have systematically studied the electronic structure, band edge alignment, and optical properties for the g-C12N7H3. The results demonstrated that g-C12N7H3 is a new organocatalyst material for water splitting. In order to enhance the photocatalytic efficiency, we provided four strategies, i.e., multilayer stacking, raising N atoms, forming g-C9N10/g-C12N7H3 heterojunction, and forming graphene/g-C12N7H3 heterojunction. Our research is expected to stimulate experimentalists to further study novel 2D metal-free organic materials as visible light photocatalysts. Our strategies, especially forming heterojunction, will substantially help to enhance the photocatalytic efficiency of metal-free organic photocatalyst.
authors.affiliation: School of Mechanical &Automotive Engineering, Liaocheng University, Liaocheng, 252059, China.|School of Physics and State Key Laboratory of Crystal Materials, Shandong University, Jinan 250100, China.
authors.forename: Hengshuai
authors.initials: H
authors.lastname: Li
authors.affiliation: School of Physics Science and Information Technology, Liaocheng University, Liaocheng, 252059, China.
authors.forename: Haiquan
authors.initials: H
authors.lastname: Hu
authors.affiliation: School of Mechanical &Automotive Engineering, Liaocheng University, Liaocheng, 252059, China.
authors.forename: Chunjiang
authors.initials: C
authors.lastname: Bao
authors.affiliation: School of Physics Science and Information Technology, Liaocheng University, Liaocheng, 252059, China.
authors.forename: Feng
authors.initials: F
authors.lastname: Guo
authors.affiliation: School of Physics and State Key Laboratory of Crystal Materials, Shandong University, Jinan 250100, China.
authors.forename: Xiaoming
authors.initials: X
authors.lastname: Zhang
authors.affiliation: School of Physics and State Key Laboratory of Crystal Materials, Shandong University, Jinan 250100, China.
authors.forename: Xiaobiao
authors.initials: X
authors.lastname: Liu
authors.affiliation: School of Physics and State Key Laboratory of Crystal Materials, Shandong University, Jinan 250100, China.
authors.forename: Juan
authors.initials: J
authors.lastname: Hua
authors.affiliation: School of Physics and State Key Laboratory of Crystal Materials, Shandong University, Jinan 250100, China.
authors.forename: Jie
authors.initials: J
authors.lastname: Tan
authors.affiliation: School of Physics and State Key Laboratory of Crystal Materials, Shandong University, Jinan 250100, China.
authors.forename: Aizhu
authors.initials: A
authors.lastname: Wang
authors.affiliation: School of Physics and State Key Laboratory of Crystal Materials, Shandong University, Jinan 250100, China.
authors.forename: Hongcai
authors.initials: H
authors.lastname: Zhou
authors.affiliation: School of Physics and State Key Laboratory of Crystal Materials, Shandong University, Jinan 250100, China.
authors.forename: Bo
authors.initials: B
authors.lastname: Yang
authors.affiliation: School of Physics and State Key Laboratory of Crystal Materials, Shandong University, Jinan 250100, China.
authors.forename: Yuanyuan
authors.initials: Y
authors.lastname: Qu
authors.affiliation: School of Physics and State Key Laboratory of Crystal Materials, Shandong University, Jinan 250100, China.
authors.forename: Xiangdong
authors.initials: X
authors.lastname: Liu