Journal Article

FZJ-2026-03975

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Nonlinear transport behaviors in anti-aromatic cyclo[ n ]carbon-based ( n = 4 k ) molecular devices

Guo, J. ; Fang, W. ; Huang, J. ; Zhang, L.FZJ* ; Wu, W. (Corresponding author) ; Li, H. (Corresponding author)

2025
RSC London ˜[u.a.]œ

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Please use a persistent id in citations: doi:10.1039/D4TC04033C

Abstract: Recently, a doubly anti-aromatic cyclo[16]carbon (C16) has been successfully synthesized. Similar to doubly aromatic Cn (n = 4k + 2), anti-aromatic Cn (n = 4k), including C16, feature vertically discrete π-electron conjugate systems, endowing them with unique electronic properties. However, the exploration of the transport properties of anti-aromatic Cn-based molecular devices is still in a rudimentary stage. In this study, we report on the electron transport properties of anti-aromatic Cn-based devices with three different types of electrodes, using density functional theory (DFT) combined with the nonequilibrium Green's function (NEGF) method. Our findings reveal that all devices exhibit nonlinear transport behavior regardless of the electrode used, including current-limiting functions, multiple-negative differential resistance (multi-NDR) effect, and current oscillation behaviors. Furthermore, as the number of carbon atoms increases, each type of device shows a discernible pattern in its transport properties. The results reveal the regularity of transport in Cn-based molecular devices and offer theoretical guidance for the development of next generation carbon based molecular devices.

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Contributing Institute(s):

1. Quanten-Theorie der Materialien (PGI-1)

Research Program(s):

1. 5211 - Topological Matter (POF4-521) (POF4-521)

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Database coverage:
; Clarivate Analytics Master Journal List ; Current Contents - Engineering, Computing and Technology ; Current Contents - Physical, Chemical and Earth Sciences ; Essential Science Indicators ; IF >= 5 ; JCR ; National-Konsortium ; SCOPUS ; Science Citation Index Expanded ; Web of Science Core Collection

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