Tuning the polarity of charge carriers in N-heterocyclic carbene-based single-molecule junctions via atomic manipulation

• Published in: Physical chemistry chemical physics : PCCP Vol. 26; no. 11; pp. 9051 - 9059
• Main Authors: Wang, Minglang, Zhang, Guang-Ping
• Format: Journal Article
• Language: English
• Published: England Royal Society of Chemistry 13.03.2024
• Subjects: Atomic properties; Carbenes; Circuit design; Current carriers; Dehydrogenation; Electrons; Hydrogen atoms; Logic circuits; Molecular electronics; Polarity; Quantum transport; Transport properties; Tuning

Tuning the polarity of charge carriers at a single-molecular level is essential for designing complementary logic circuits in the field of molecular electronics. Herein, the transport properties of N-heterocyclic carbene (NHC)-linked single-molecule junctions are investigated using the ab initio qua...