• 文献标题:   Acetylene-Mediated Electron Transport in Nanostructured Graphene and Hexagonal Boron Nitride
  • 文献类型:   Article
  • 作  者:   ALCON I, PAPIOR N, CALOGERO G, VINES F, GAMALLO P, BRANDBYGE M
  • 作者关键词:  
  • 出版物名称:   JOURNAL OF PHYSICAL CHEMISTRY LETTERS
  • ISSN:   1948-7185
  • 通讯作者地址:  
  • 被引频次:   1
  • DOI:   10.1021/acs.jpclett.1c03166
  • 出版年:   2021

▎ 摘  要

The discovery of graphene has catalyzed the search for other 2D carbon allotropes, such as graphynes, graphdiynes, and 2D pi-conjugated polymers, which have been theoretically predicted or experimentally synthesized during the past decade. These materials exhibit a conductive nature bound to their pi-conjugated sp(2) electronic system. Some cases include sp-hybridized moieties in their nanostructure, such as acetylenes in graphynes; however, these act merely as electronic couplers between the conducting pi-orbitals of sp(2) centers. Herein, via first-principles calculations and quantum transport simulations, we demonstrate the existence of an acetylene-meditated transport mechanism entirely hosted by sp-hybridized orbitals. For that we propose a series of nanostructured 2D materials featuring linear arrangements of closely packed acetylene units which function as sp-nanowires. Because of the very distinct nature of this unique transport mechanism, it appears to be highly complementary with pi-conjugation, thus potentially becoming a key tool for future carbon nanoelectronics.