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

Micro & nano letters

article

Wei Gu¹  ZhangE Peng¹ 

[1] School of Urban Construction and Safety Engineering, Shanghai Institute of Technology

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;   

DOI  :  10.1049/mnl.2019.0794

学科分类：计算机科学（综合）

来源: Wiley

【 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.

【 授权许可】

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