A carbon allotrope with twisted Dirac cones induced by grain boundaries composed of pentagons and octagons

Kong, Weixiang1,2; Xiao, Xiaoliang1,2; Zhan, Fangyang1,2; Wang, Rui1,2; Gan, Li-Yong1,2; Wei, Juan1,2; Fan, Jing3; Wu, Xiaozhi1,2

2023

10.1039/d2cp05271g

PHYSICAL CHEMISTRY CHEMICAL PHYSICS   Impact Factor & Quartile

1463-9076

1463-9084

The grain boundaries (GBs) composed of pentagons and octagons (558 GBs) have been demonstrated to induce attractive transport properties such as Van Hove singularity (VHS) and quasi-one-dimensional metallic wires. Here, we propose a monolayer carbon allotrope which is formed from the introduction of periodic 558 GBs to decorate intact graphene, termed as PHO-graphene. The calculated electronic properties indicate that PHO-graphene not only inherits the previously superior characteristics such as Van Hove singularity and quasi-one-dimensional metallic wires, but also possesses two twisted Dirac cones near the Fermi level. Further calculation finds that the Berry phase is quantized to +/- pi at the two Dirac points, which is consistent with the distribution of the corresponding Berry curvature. The parity argument uncovers that PHO-graphene hosts a nontrivial band topology and the edge states connecting the two Dirac points are clearly visible. Our findings not only provide a reliable avenue to realize the abundant and extraordinary properties of carbon allotropes, but also offer an attractive approach for designing all carbon-based devices.

SCI

English

Others

Natural Science Foundation of China[12174040] ; Chongqing Natural Science Foundation[cstc2020jcyj-msxmX0118]

Chemistry ; Physics

Chemistry, Physical ; Physics, Atomic, Molecular & Chemical

WOS:000914165500001

ROYAL SOC CHEMISTRY

CHEMISTRY

Web of Science

1.Chongqing Univ, Inst Struct & Funct, Chongqing 401331, Peoples R China
2.Chongqing Univ, Dept Phys, Chongqing 401331, Peoples R China
3.Southern Univ Sci & Technol, Ctr Computat Sci & Engn, Shenzhen 518055, Peoples R China

Kong, Weixiang,Xiao, Xiaoliang,Zhan, Fangyang,et al. A carbon allotrope with twisted Dirac cones induced by grain boundaries composed of pentagons and octagons[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2023,25(5).

Kong, Weixiang.,Xiao, Xiaoliang.,Zhan, Fangyang.,Wang, Rui.,Gan, Li-Yong.,...&Wu, Xiaozhi.(2023).A carbon allotrope with twisted Dirac cones induced by grain boundaries composed of pentagons and octagons.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,25(5).

Kong, Weixiang,et al."A carbon allotrope with twisted Dirac cones induced by grain boundaries composed of pentagons and octagons".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 25.5(2023).