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

doi:10.1007/s11467-022-1204-z

Front. Phys.

2022, Vol. 17

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

RESEARCH ARTICLE

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.

Keywords carbon allotrope ultrawide bandgap semiconductor ultrahard first-principles

Corresponding Author(s): Mingqing Liao,Fengjiang Wang

About author:

Tongcan Cui and Yizhe Hou contributed equally to this work.

Issue Date: 09 October 2022

Cite this article:

Mingqing Liao,Jumahan Maimaitimusha,Xueting Zhang, et al. P2₁2₁2₁-C16: An ultrawide bandgap and ultrahard carbon allotrope with the bandgap larger than diamond[J]. Front. Phys. , 2022, 17(6): 63507.

URL:

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

Fig.1 Structure characteristics of P2₁2₁2₁-C16.

Fig.2 Topology analysis by natural tiling.

Fig.3 Stability of P2₁2₁2₁-C16. (a) Energy-volume curve; (b) Relative energy as a function of pressure; (c) Phonon band structure and density of state (DOS); (d) Energy evolution of AIMD at 273 K; (e) Energy evolution of AIMD at 1000 K.

Tab.1 Second- and third-order elastic constants of P2₁2₁2₁-C16 (Unit: GPa).

Fig.4 Anisotropy of elastic modulus, unit in GPa. The number below each 3D figure is the averaged value by the VRH scheme. (a) Bulk modulus, B; (b) Young’s modulus, E; (c) Shear modulus, G.

Tab.2 Bandgap of P2₁2₁2₁-C16 and compared with other large-bandgap carbon allotropes.

Fig.5 Band structure of P2₁2₁2₁-C16 with HSE06.

Fig.6 Optical properties of P2₁2₁2₁-C16. (a) Dielectric function; (b) Refractive index.

Fig.7 Simulated XRD of P2₁2₁2₁-C16, diamond, and graphite and compared with experiments (Chimney soot sample in Ref. [65], soot of TNT/ diesel oil in water environment [66] and shock-compressed carbon black and tetracyanoethylene powder mixture [67]) and other theoretical results, including Rh6 [51], Tri-C18 [20] and BCO-C16 [47]. Cu target is taken as XRD source as the same in experiments. The black arrows (↓) show the peak of P2₁2₁2₁-C16, and the circle (●) are the peak of graphite.

Fig.8 Hypothetical transition pathway from graphite. In the layered picture, the pink/red and grey/blue balls correspond to carbon atoms with down (left) and up (right) bonds, respectively.

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