具有直接带隙的新型超硬sp3碳同素异形体C2/c-C32

IF 0.5 4区物理与天体物理 Q4 PHYSICS, MULTIDISCIPLINARY Acta Physica Polonica A Pub Date : 2023-09-01 DOI:10.12693/aphyspola.144.150

R. Yao, X. Jia, X. Zhu, M. Zhang, Q. Wei

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C2/c-C32: A New Superhard sp³ Carbon Allotrope with Direct Band Gap

A new monoclinic carbon crystal with the space group C 2 /c was uncovered; its unit cell comprises 32 carbon (C32) atoms. This full sp 3 -bonded carbon phase is dynamically and mechanically stable. The results show that C 2 /c -C32 has excellent mechanical properties, with its shear modulus and Vickers hardness being 343 and 56 GPa, respectively. Based on the elastic anisotropic calculations, C 2 /c -C32 is conﬁrmed to be an anisotropic material. Notably, C 2 /c -C32 has a direct band gap structure with a band gap of 2.50 eV.

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来源期刊

Acta Physica Polonica A 物理-物理：综合

CiteScore

1.50

自引率

0.00%

发文量

141

审稿时长

6 months

期刊介绍： Contributions which report original research results and reviews in the fields of General Physics, Atomic and Molecular Physics, Optics and Quantum Optics, Quantum Information, Biophysics, Condensed Matter, and Applied Physics are welcomed.