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Chin. Phys. B, 2017, Vol. 26(8): 087301    DOI: 10.1088/1674-1056/26/8/087301
CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES Prev   Next  

Modulating the properties of monolayer C2N: A promising metal-free photocatalyst for water splitting

Song Yu(俞松), Yong-Chao Rao(饶勇超), Xiang-Mei Duan(段香梅)
Department of Physics, Faculty of Science, Ningbo University, Ningbo 315211, China
Abstract  

Photocatalytic water splitting has gained increasing attention, since it utilizes renewable resources, such as water and solar energy, to produce hydrogen. Using the first-principles density functional theory, we investigate the properties of the single layer C2N which was successfully synthesized. We reveal that monolayer C2N has a substantial direct band gap of 2.45 eV. To regulate its band gap, four different nonmetal elements (B, O, P, and S) on the cation and anion sites are considered. Among them, B-doped N site is the most effective one, with the lowest formation energy and a band gap of 2.01 eV. P-doped N site is the next, with a band gap of 2.08 eV, though its formation energy is higher. The band alignments with respect to the water redox levels show that, for these two dopings, the thermodynamic criterion for the overall water splitting is satisfied. We therefore predict that B- or P-doped C2N, with an appropriate band gap and an optimal band-edge position, would be a promising photocatalyst for visible-light water splitting.

Keywords:  C2N      metal-free photocatalyst      water splitting      doping      first-principle calculation  
Received:  10 April 2017      Revised:  08 May 2017      Accepted manuscript online: 
PACS:  73.20.At (Surface states, band structure, electron density of states)  
  71.15.Mb (Density functional theory, local density approximation, gradient and other corrections)  
  71.20.Nr (Semiconductor compounds)  
Fund: 

Project supported by the National Natural Science Foundation of China (Grant No. 11574167).

Corresponding Authors:  Xiang-Mei Duan     E-mail:  duanxiangmei@nbu.edu.cn
About author:  0.1088/1674-1056/26/8/

Cite this article: 

Song Yu(俞松), Yong-Chao Rao(饶勇超), Xiang-Mei Duan(段香梅) Modulating the properties of monolayer C2N: A promising metal-free photocatalyst for water splitting 2017 Chin. Phys. B 26 087301

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