Tuning electronic, magnetic and catalytic behaviors of biphenylene network by atomic doping

Recently, a new two-dimensional allotrope of carbon named biphenylene has been experimentally synthesized. First-principles calculations are preformed to investigate the electronic properties of biphenylene and the doping effect is also considered to tune its electronic, magnetic, and catalytic properties. The metallic nature with an n-type Dirac cone is observed in the biphenylene. The magnetism can be induced by Fe, Cl, Cr, and Mn doping. More importantly, the doping position dependence of hydrogen evolution reaction (HER) performance of biphenylene is addressed, which can be significantly improved by atomic doping. In particular, the barrier for HER of Fe doping case is only -0.03 eV, denoting its great potential in HER catalysis.

Automated summary

A new two-dimensional carbon allotrope named biphenylene has been synthesized, and its electronic properties and doping effects have been studied. The results show that biphenylene exhibits metallic nature with n-type Dirac cone, and magnetism can be induced by Fe, Cl, Cr, and Mn doping. Furthermore, atomic doping has been found to significantly improve the hydrogen evolution reaction (HER) performance of biphenylene, with Fe doping showing great potential in HER catalysis.