• 文献标题:   Prediction of an ultrasoft graphene allotrope with Dirac cones
  • 文献类型:   Article
  • 作  者:   ZHANG XM, WEI L, TAN J, ZHAO MW
  • 作者关键词:  
  • 出版物名称:   CARBON
  • ISSN:   0008-6223 EI 1873-3891
  • 通讯作者地址:   Shandong Univ
  • 被引频次:   20
  • DOI:   10.1016/j.carbon.2016.04.058
  • 出版年:   2016

▎ 摘  要

Searching for the Dirac materials with ultrasoftness is crucial for flexible electronics applications. Based on first-principles calculations, we propose a new carbon allotrope (named as ph-graphene) with a penta-hexagonal framework, which is energetically more favorable than the penta-graphene composing surely of pentagons and some of already-synthesized carbon allotropes. Ph-graphene has an in-plane stiffness of 27.75 GPa.nm, smaller than those of graphene and penta-graphene by one order. The famous isotropic Dirac cones are well preserved in the ultrasoft ph-graphene, exhibiting delocalized feature of p(z) orbits with the Fermi velocity of 2.8 x 10(5) m/s. Additionally, surface hydrogenation alters drastically the electronic and mechanical properties of ph-graphene, resulting in electronic spin-polarization and anisotropic negative Poisson's ratios sequentially with the increase of hydrogenation concentrations. (C) 2016 Elsevier Ltd. All rights reserved.