• 文献标题:   Density functional theory driven phononic thermal conductivity prediction of biphenylene: A comparison with graphene
  • 文献类型:   Article
  • 作  者:   VEERAVENKATA HP, JAIN A
  • 作者关键词:   graphene, thermal transport, density functional theory, biphenlene network
  • 出版物名称:   CARBON
  • ISSN:   0008-6223 EI 1873-3891
  • 通讯作者地址:  
  • 被引频次:   32
  • DOI:   10.1016/j.carbon.2021.07.078 EA AUG 2021
  • 出版年:   2021

▎ 摘  要

The thermal transport properties of biphenylene network (BPN), a novel sp(2)-hybridized two-dimensional allotrope of carbon atoms recently realized in experiments [Fan et al., Science, 372 852-856 (2021)], are studied using the density functional theory-driven solution of the Boltzmann transport equation. The thermal transport in BPN is anisotropic and the obtained thermal conductivities are more than an order of magnitude lower than that in graphene, despite similar sp(2)-hybridized planar-structure of both allotropes. The lower thermal conductivity in BPN is found to originate from enhanced anharmonicity which in turn is a result of reduced crystal symmetry of BPN. (C) 2021 Elsevier Ltd. All rights reserved.