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One molecule, two states: Single molecular switch on metallic electrodes
Author(s) -
Liu Wei,
Yang Sha,
Li Jingtai,
Su Guirong,
Ren JiChang
Publication year - 2020
Publication title -
wiley interdisciplinary reviews: computational molecular science
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.126
H-Index - 81
eISSN - 1759-0884
pISSN - 1759-0876
DOI - 10.1002/wcms.1511
Subject(s) - molecular switch , molecular electronics , density functional theory , bistability , nanotechnology , van der waals force , materials science , molecule , isomerization , chemical physics , azobenzene , non equilibrium thermodynamics , electronics , chemistry , computational chemistry , physics , optoelectronics , quantum mechanics , biochemistry , catalysis
The state‐of‐the‐art density functional theory (DFT) has become an essential tool for the investigation and development of molecular electronics at the electronic and atomic level. In this review paper, we show several typical examples to demonstrate that the DFT approaches, combined with nonequilibrium Green's function method, are able to design many prominent molecular switches—the most fundamental component in molecular electronics that can be utilized in information storage and logic gates. We mainly review the progress and important features of four remarkable switches with distinct transition mechanisms: (a) azobenzene‐like switches based on the cis – trans isomerization; (b) diarylethene‐like switches based on open‐closed transition; (c) porphyrin‐like switches based on tautomerizations; and (d) benzene‐like switches based on the physisorbed state and chemisorbed state. Special attentions have been paid on the molecular configuration, switching mechanism, and the role of van der Waals forces between the molecules and the metallic electrodes. We also summarize the avenues to effectively tailor the bistability, reversibility, and transport properties of these systems. This article is categorized under: Structure and Mechanism > Computational Materials Science Electronic Structure Theory > Density Functional Theory