Insights into the electronic, optical, and catalytic properties of finite biphenylene nanoribbons: First-principles study

Abstract

The electronic, optical, and catalytic properties of finite two-dimensional biphenylene nanoribbons are investigated using density functional theory calculations. The nanoribbons are energetically and dynamically stable as confirmed by the negative formation energy ∼ -7 eV and the real vibrational frequencies, respectively. Increasing the length of nanoribbons in the zigzag or armchair directions reduces the energy gap, with modest oscillations in the former case. In contrast to zigzag graphene nanoribbons, biphenylene ones have nonmagnetic spin ordering due to the passivation of the unpaired electrons at the zigzag edges by the 4C- rings connecting the benzene rings. The UV–vis spectra exhibit redshifts, with size increases in both the armchair and zigzag directions, which validate the electronic computations' results. Simulating the catalytic performance of oxygen evolution reaction shows remarkable performance with a low overpotential of 0.12 V. Thus, biphenylene nanoribbons with desirable electronic and catalytic properties are attractive anode materials for water-splitting cells.