Engineering the band gap of Hf2CO2 MXene semiconductor by C/O doping

The modulations of electronic band structure of Hf 2 CO 2 MXene through substitution-doping approaches (two different substitution sites, i.e., C and O sites) are theoretically studied within the first-principles density functional theory. It is found that Si C -, Ge C -, BN C -, and NF O -doped Hf...

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Bibliographic Details
Published in:Journal of materials research 2021-04, Vol.36 (8), p.1678-1685
Main Authors: Zhang, Yujuan, Wu, Mingyu, Wang, Zhihang, Zhang, Ningning, Ge, Changchun
Format: Article
Language:English
Subjects:
Applied and Technical Physics
Biomaterials
Chemistry and Materials Science
Density functional theory
Design optimization
Doping
Energy gap
Energy of solution
First principles
Free energy
Heat of solution
Inorganic Chemistry
Materials Engineering
Materials research
Materials Science
MXenes
Nanostructure
Nanotechnology
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Summary:The modulations of electronic band structure of Hf 2 CO 2 MXene through substitution-doping approaches (two different substitution sites, i.e., C and O sites) are theoretically studied within the first-principles density functional theory. It is found that Si C -, Ge C -, BN C -, and NF O -doped Hf 2 CO 2 nanosheets remain semiconductor properties with a wide range of band gap, while N C/O -, B O -, P O -, and F O -doped Hf 2 CO 2 nanosheets possess to degenerate semiconductor or metallic characters. The orbital contribution analysis indicates that the p states of dopants play an important role in modulating the electronic band structures of the doped Hf 2 CO 2 nanosheets. Furthermore, negative solution energy and binding energy of the above doped systems indicate the feasibility of the doping technique. We hope that these results can provide a theoretical basis to engineer the band gap of Hf 2 CO 2 MXene materials and even guide these materials design and optimization in the applications of electronics. Graphic abstract
ISSN:0884-2914
2044-5326
DOI:10.1557/s43578-021-00200-x