Acetylene-Mediated Electron Transport in Nanostructured Graphene and Hexagonal Boron Nitride

Data di pubblicazione: 11 Nov 2021

RivistaFonte dati: OPENALEXTipo OpenAlex: articleOpen Access
Autori: Isaac Alcón, Nick Papior, Gaetano Calogero, Francesc Viñes, Pablo Gamallo, Mads Brandbyge

The discovery of graphene has catalyzed the search for other 2D carbon allotropes, such as graphynes, graphdiynes, and 2D π-conjugated polymers, which have been theoretically predicted or experimentally synthesized during the past decade. These materials exhibit a conductive nature bound to their π-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 π - 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 π-conjugation, thus potentially becoming a key tool for future carbon nanoelectronics.

Fonte
The Journal of Physical Chemistry Letters
Volume
12
Fascicolo
45
Pagine
11220-11227
Citazioni
11
ID archivio
a039a4915b57d5173cb205fb859cda70
Riferimenti
Volume: 12 Issue: 45 Pages: 11220-11227