{"title":"C2/c-C32: A New Superhard sp<sup>3</sup> Carbon Allotrope with Direct Band Gap","authors":"R. Yao, X. Jia, X. Zhu, M. Zhang, Q. Wei","doi":"10.12693/aphyspola.144.150","DOIUrl":null,"url":null,"abstract":"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.","PeriodicalId":7164,"journal":{"name":"Acta Physica Polonica A","volume":"46 1","pages":"0"},"PeriodicalIF":0.5000,"publicationDate":"2023-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Acta Physica Polonica A","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.12693/aphyspola.144.150","RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"PHYSICS, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 0
Abstract
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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