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

Kai Ren; Huabing Shu; Wenyi Huo; Zhen Cui; Yujing Xu

doi:10.1088/1361-6528/ac6f64

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

Nanotechnology. 2022 May 31;33(34). doi: 10.1088/1361-6528/ac6f64.

Authors

Kai Ren¹, Huabing Shu², Wenyi Huo¹, Zhen Cui³, Yujing Xu⁴

Affiliations

¹ School of Mechanical and Electronic Engineering, Nanjing Forestry University, Nanjing, Jiangsu 210042, People's Republic of China.
² School of Science, Jiangsu University of Science and Technology, Zhenjiang 212001, People's Republic of China.
³ School of Automation and Information Engineering, Xi'an University of Technology, Xi'an, Shaanxi 710048, People's Republic of China.
⁴ Independent Researcher, People's Republic of China.

PMID: 35561655
DOI: 10.1088/1361-6528/ac6f64

Abstract

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.

Keywords: biphenylene; catalysis; doping; magnetic.