Concepts in the design and engineering of single-molecule electronic devices

Na Xin, Jianxin Guan, Chenguang Zhou, Xinjiani Chen, Chunhui Gu, Yu Li, Mark A. Ratner, Abraham Nitzan, J. Fraser Stoddart, Xuefeng Guo*

*Corresponding author for this work

Research output: Contribution to journalReview articlepeer-review


Over the past two decades, various techniques for fabricating nano-gapped electrodes have emerged, promoting rapid development in the field of single-molecule electronics, on both the experimental and theoretical sides. To investigate intrinsic quantum phenomena and achieve desired functionalities, it is important to fully understand the charge transport characteristics of single-molecule devices. In this Review, we present the principles that have been developed for fabricating reliable molecular junctions and tuning their intrinsic properties from an engineering perspective. Through holistic consideration of the device structure, we divide single-molecule junctions into three intercorrelated components: the electrode, the contact (spacer–linker) interface and the molecular backbone or functional centre. We systematically discuss the selection of the electrode material and the design of the molecular components from the point of view of the materials, the interface and molecular engineering. The influence of the properties of these elements on the molecule–electrode interface coupling and on the relative energy gap between the Fermi level of the electrode and the orbital energy levels of the molecule, which directly influence the charge transport behaviour of single-molecule devices, is also a focus of our analysis. On the basis of these considerations, we examine various functionalities demonstrated in molecular junctions through molecular design and engineering.

Original languageEnglish
Pages (from-to)211-230
Number of pages20
JournalNature Reviews Physics
Issue number3
StatePublished - 1 Mar 2019
Externally publishedYes


FundersFunder number
National Science FoundationCHE1665291
University of Pennsylvania
Northwestern University
Deutsche ForschungsgemeinschaftTH 820/11–1
United States-Israel Binational Science Foundation
National Natural Science Foundation of China21727806
Natural Science Foundation of Beijing MunicipalityZ181100004418003
National Key Research and Development Program of China2017YFA0204901


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