Details

Autor(en) / Beteiligte

• Zhang, Yujuan
• Wu, Mingyu
• Wang, Zhihang
• Zhang, Ningning
• Ge, Changchun

Titel

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