Tuning the mechanical anisotropy of biphenylene by boron and nitrogen doping

Xiaoqiong Ren, Ke Wang, Yue Yu, Daokun Zhang, Gang Zhang, Yuan Cheng

Research output: Journal PublicationArticlepeer-review

6 Citations (Scopus)

Abstract

Recently, a new carbon allotrope-biphenylene (BPN), has been successfully fabricated. The first-principles calculations were utilized in this work to investigate the mechanical property of BPN with substitutional doping, considered to adjust the anisotropy of mechanical properties. The mechanical anisotropy of BPN is enhanced by 1.7 % and 10.8 % after double doping with B and N atoms, respectively, without changing its thermodynamic stability. Our findings demonstrate that atomic doping can tune the anisotropy of the mechanical property of the BPN monolayer. By choosing a right orientation of BPN for optimal mechanical properties, our study provides great promise for design of sensing and flexible electron devices.

Original languageEnglish
Article number112119
JournalComputational Materials Science
Volume222
DOIs
Publication statusPublished - 5 Apr 2023
Externally publishedYes

Keywords

  • Anisotropy
  • Biphenylene
  • Doping
  • Mechanic

ASJC Scopus subject areas

  • General Computer Science
  • General Chemistry
  • General Materials Science
  • Mechanics of Materials
  • General Physics and Astronomy
  • Computational Mathematics

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