First-principle calculation of a novel semiconductor carbon allotrope: oc-C24 and its distinct strain response

Autor: Qian Zhang, Qipeng Liu, Yufei Gao, Mei Xiong, Pan Ying, Xiaozhe Cheng, Qisong Li, Ziqi Wang, Yunchao Mu, Zhixin Wang, Quan Huang
Jazyk: angličtina
Rok vydání: 2024
Předmět:
Zdroj: Results in Physics, Vol 62, Iss , Pp 107800- (2024)
Druh dokumentu: article
ISSN: 2211-3797
DOI: 10.1016/j.rinp.2024.107800
Popis: Novel semiconductor material with both high strength and ductility is urgently needed to meet the demands of increasing complex applications for electronic components. However, overcoming the inherent trade-off between strength and ductility has remained a longstanding challenge in materials science research. Herein, we proposed a three-dimensional carbon allotrope, oc-C24 with pure sp2 hybridization. This structure comprises arrays of carbon chains in an “8”-shape helix configuration, in between the C-chains which interlinked by the oriented ethylene with a planar π-conjugation. The distinctive structural unit imbues oc-C24 with remarkable tensile behavior, characterized by multi-stage chemical bond rearrangements and structural phase transitions along [010] crystallographic direction, displaying multi-level stress re-enhancement phenomena. A tensile strength of 104.2 GPa and a record strain of 1.05 are observed along [010] direction. Electronic band analysis reveals that oc-C24 is a semiconductor with an indirect band gap of 2.91 eV. The impressive tensile resistance and ductility of oc-C24 suggest its strong potential applications in electronic devices under extreme conditions. Our findings offer valuable insights and methodological strategies for designing novel carbon allotropes with unique mechanical responses.
Databáze: Directory of Open Access Journals