Photocatalytic potentiality of a two-dimensional Fe-doped C 2 N material in visible light

[摘要] 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.

[学科分类] 计算机科学（综合）

[关键词] electronic density of states;monolayers;iron;reduction (chemical);energy gap;photochemistry;density functional theory;conduction bands;pollution control;photocatalysis;photocatalysts;bond lengths;carbon compounds;nanostructured materials;light absorption;oxidation;ab initio calculations;visible light region;two-dimensional Fe-doped nanoC2N monolayer;bond length;photocatalytic potential;Perdew–Burke–Ernzerh-solids functional;first-principles calculation;bandgap;electron hopping activity;partial density of states;visible light absorption;conduction band;redox potential;superoxide radicals;photocatalytic degradation materials;wavelength 460.0 nm;C2NFe