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Engineering the band gap of Hf2CO2 MXene semiconductor by C/O doping
Ist Teil von
Journal of materials research, 2021-04, Vol.36 (8), p.1678-1685
Ort / Verlag
Cham: Springer International Publishing
Erscheinungsjahr
2021
Quelle
Alma/SFX Local Collection
Beschreibungen/Notizen
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