Open AccessPhotocatalytic potentiality of a two‐dimensional Fe‐doped C 2 N material in visible light
Author(s) -
Gu Wei,
Peng ZhangE
Publication year - 2020
Publication title -
micro and nano letters
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.25
H-Index - 31
ISSN - 1750-0443
DOI - 10.1049/mnl.2019.0794
Subject(s) - monolayer , doping , band gap , materials science , photochemistry , atom (system on chip) , photocatalysis , chemistry , nanotechnology , catalysis , organic chemistry , optoelectronics , computer science , embedded system
In this study, the phenotype of Fe‐doped Nano‐C 2 N monolayer (C 2 N monolayer) was analysed based on the Perdew‐Burke‐Ernzerh‐solids (PBEsol) functional of First‐principles. The results indicate that the length of Fe‐C bonds is significantly higher than the C‐N bond. For Fe atom doped, the band gap of C 2 N monolayer system is reduced from 1.811 to 0.384 ev, which increases the activity of electron hopping. Moreover, at Fe‐doped C 2 N positions, the partial density of states (PDOS) of the C 2 N monolayer is well overlapped. That indicates that there has a strong interaction between the Fe atom and the C 2 N monolayer. Furthermore, after doping with Fe atom, C 2 N monolayer shows better light absorption ability in the ultraviolet and infrared regions. The corresponding conduction band minima (CBM) values in the Fe‐doped C 2 N monolayer system are lower than that of the pristine C 2 N monolayer system. In particular, it was lower than the O 2 /O 2 •− redox potential, which show that the electrons located in the conduction band have the potential to convert the oxygen molecules into superoxide radicals. Our findings suggest that Fe‐doped C 2 N monolayer can be a promising material for the novel photocatalytic degradation materials.