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Updated: Oct 19, 2025

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
Published on: October 12, 2019
A first principles investigation on the structural, mechanical, electronic, and catalytic properties of biphenylene
Yi Luo1, Chongdan Ren2, Yujing Xu1
1School of Materials Science and Engineering, Southeast University, Nanjing, 211189, Jiangsu, China.
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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