P212121-C16: An ultrawide bandgap and ultrahard carbon allotrope with the bandgap larger than diamond

doi:10.1007/s11467-022-1204-z

Frontiers of Physics

2022, Vol. 17

Issue (6): 63507 https://doi.org/10.1007/s11467-022-1204-z

本期目录

P2₁2₁2₁-C16: An ultrawide bandgap and ultrahard carbon allotrope with the bandgap larger than diamond

Mingqing Liao¹(

), Jumahan Maimaitimusha¹, Xueting Zhang¹, Jingchuan Zhu², Fengjiang Wang¹(

)

¹. School of Materials Science and Engineering, Jiangsu University of Science and Technology, Zhenjiang 212003, China
². School of Materials Science and Engineering, Harbin Institute of Technology, Harbin 150001, China

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Abstract：

Ultrawide bandgap semiconductor, e.g., diamond, is considered as the next generation of semiconductor. Here, a new orthorhombic carbon allotrope (P2₁2₁2₁-C16) with ultrawide bandgap and ultra-large hardness is identified. The stability of the newly designed carbon is confirmed by the energy, phonon spectrum, ab-initio molecular dynamics and elastic constants. The hardness ranges from 88 GPa to 93 GPa according to different models, which is comparable to diamond. The indirect bandgap reaches 6.23 eV, which is obviously larger than that of diamond, and makes it a promising ultra-wide bandgap semiconductor. Importantly, the experimental possibility is confirmed by comparing the simulated X-ray diffraction with experimental results, and two hypothetical transformation paths to synthesize it from graphite are proposed.

Key words： carbon allotrope ultrawide bandgap semiconductor ultrahard first-principles

收稿日期: 2022-04-25 出版日期: 2022-10-09

Corresponding Author(s): Mingqing Liao,Fengjiang Wang

引用本文:

. [J]. Frontiers of Physics, 2022, 17(6): 63507.
Mingqing Liao, Jumahan Maimaitimusha, Xueting Zhang, Jingchuan Zhu, Fengjiang Wang. P2₁2₁2₁-C16: An ultrawide bandgap and ultrahard carbon allotrope with the bandgap larger than diamond. Front. Phys. , 2022, 17(6): 63507.

链接本文:

https://academic.hep.com.cn/fop/CN/10.1007/s11467-022-1204-z
https://academic.hep.com.cn/fop/CN/Y2022/V17/I6/63507

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