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Theoretical Insights into Multi-Field-Modulated Donor-Acceptor Cyclo[n]carbon Rectifiers
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DOI：10.1016/j.carbon.2026.121662.png)
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Abstract
En 中文
Miniaturizing rectifiers using single-molecule components is a central pursuit in the post-Moore era. Yet practical applications have long been hindered by low rectification ratios, limited current outputs, and high operating voltages. Here, guided by donor-acceptor strategy and multi-field modulation, we construct three types of cyclo[n]carbon molecular rectifiers and systematically explore their transport mechanisms using non-equilibrium Green's function combined with density functional theory. By synergistically tuning intrinsic molecular dipoles, electrode-induced fields, and gate fields, both the magnitude and direction of rectification can be precisely tailored, with a record rectification performance index of 4×105 nA/V—surpassing state-of-the-art single-molecule rectifiers by 2-3 orders of magnitude. This study not only overcomes long-standing performance barriers in molecular rectification but also provides general design guidelines and meaningful insights for developing high-performance molecular electronics.
Keywords:
molecular rectifiers
donor-acceptor strategy
multi-field modulation
cyclo[n]carbon
rectification performance
Journal
IF:
11.6
Papers:
2.0W
Citations:
10.5W
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