Opening a Band Gap in Biphenylene Monolayer via Strain: A First-Principles Study

A biphenylene network is a novel 2D allotropy of carbon with periodic 4-6-8 rings, which was synthesized successfully in 2021. In recent years, although the mechanical properties and thermal transport received a lot of research attention, how to open the Dirac cone in the band structure of a biphenylene network is still a confused question. In this work, we utilized uniaxial and biaxial lattice strains to manipulate the electronic properties and phonon frequencies of biphenylene, and we found an indirect band gap under 10% biaxial strain through the first-principles calculations. This indirect band gap is caused by the competition between the band-edge state A and the Dirac cone for the conduction band minimum (CBM). Additionally, the lightest carrier's effective mass in biphenylene is 0.184 for electrons along x (Γ→X) direction, while the effective mass for holes shows a remarkable anisotropy, suggesting the holes in the tensile biphenylene monolayer are confined within a one-dimensional chain along x direction. For phonon dispersion, we discovered that the Raman-active Ag3 phonon mode shows a robust single phonon mode character under both compressive and tensile strain, but its frequency is sensitive to lattice strain, suggesting the lattice strain in biphenylene can be identified by Raman spectroscopy.