A first principles investigation on the structural, mechanical, electronic, and catalytic properties of biphenylene

  • Sci Rep. 2021 Sep 24;11(1):19008. doi: 10.1038/s41598-021-98261-9.
Yi Luo  1 ,  Chongdan Ren  2 ,  Yujing Xu  1 ,  Jin Yu  3 ,  Sake Wang  4 ,  Minglei Sun  5
Affiliations
  • 1. School of Materials Science and Engineering, Southeast University, Nanjing, 211189, Jiangsu, China.
  • 2. Department of Physics, Zunyi Normal College, Zunyi, 563002, Guizhou, China.
  • 3. School of Materials Science and Engineering, Southeast University, Nanjing, 211189, Jiangsu, China. [email protected].
  • 4. College of Science, Jinling Institute of Technology, Nanjing, 211169, Jiangsu, China. [email protected].
  • 5. School of Materials Science and Engineering, Southeast University, Nanjing, 211189, Jiangsu, China. [email protected].
PMID: 34561479 DOI: 10.1038/s41598-021-98261-9
Abstract

Recently, a new two-dimensional allotrope of carbon (biphenylene) was experimentally synthesized. Using first-principles calculations, we systematically investigated the structural, mechanical, electronic, and HER properties of biphenylene. A large cohesive energy, absence of imaginary phonon frequencies, and an ultrahigh melting point up to 4500 K demonstrate its high stability. Biphenylene exhibits a maximum Young's modulus of 259.7 N/m, manifesting its robust mechanical performance. Furthermore, biphenylene was found to be metallic with a n-type Dirac cone, and it exhibited improved HER performance over that of graphene. Our findings suggest that biphenylene is a promising material with potential applications in many important fields, such as chemical catalysis.

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