SMJCY · Single Molecule Junctions With Non-Conventional Architectures, Crafted In Silico
Horizon 2020 — Marie Skłodowska-Curie Actions
- Duration
- 2016-11-01 → 2018-10-31
- EU contribution
- €175,420
- Participants
- 1
- Scheme
- MSCA-IF
Lines connect the coordinator with its partners.
Results in brief
Single Molecule Junctions With Non-Conventional Architectures, Crafted In Silico
Unimolecular electronics is a cutting-edge field of materials research. It employs the ability of an organic molecule to sustain electric current when bridging a nanogap between the conducting leads. Such architecture is found in the scanning tunneling microscopy and atomic force microscopy, used to study the intricate details of molecular structure, and holds promise as a component of miniature electronic devices with target properties. While state-of-the-art experimental techniques have been developed to manufacture and characterize the single molecule junctions (SMJs), empirical trial-and-error approach, predominant in this field so far, struggles to address some of the common shortcomings and deduce the design principles for future devices. In this proposal, fundamental physical-organic chemistry concepts and high-level computational chemistry methods are employed to overcome this obstacle and further this fascinating area of research. Various non-conventional candidate architectures are developed to achieve improved performance and broaden the functionality of the SMJs. Both common and in-house computational chemistry tools are used to identify molecular-level performance descriptors and deduce the relevant structure-function relationships. The key objectives of this project are to offer guidance for the mix-and-match design of future experiments and yield new and improved SMJ architectures.
Data: CORDIS, © European Union
Project objective
Unimolecular electronics is a cutting-edge field of materials research. It employs the ability of an organic molecule to conduct as a key component of miniature electronic devices and as a powerful tool for studying the intricate details of molecular structure. While state-of-the-art experimental techniques have been developed to manufacture and characterise the single molecule junctions (SMJs), empirical trial-and-error approach, predominant in this field so far, struggles to address some of the common shortcomings and deduce the design principles for future devices. In this proposal fundamental physical-organic chemistry concepts and high-level computational chemistry methods are employed to test the ability of several architectures to improve the performance and broaden the functionality of the SMJs. Specifically, cyclophanes and cage (polycyclic) alkanes are chosen due to their peculiar structures and intriguing charge transfer properties. Cyclophanes offer, in addition to conventional conduction pathways through the π-conjugated system, through-space transport via lateral π-coupling, while cage alkanes, e.g. adamantane, possess compact σ-electron density within a multitude of interfering conduction pathways. Moreover, inherent strain in such species can be utilised for direct coupling to the electrodes, while their hollow skeleton may be used as a molecular switch (via trapping). Potential of such systems in unimolecular electronics has already been illustrated in the recent literature, however a systematic ceteris paribus assessment is necessary to bridge their chemical-physical properties to SMJs efficiency. In this proposal both common and in-house computational chemistry tools will be used to identify molecular-level performance descriptors and deduce the relevant structure-function relationships. The outcomes of the project would offer guidance for the mix-and-match design of future experiments and yield new and improved SMJ architectures.
Original text from CORDIS.
Participants
- ECOLE POLYTECHNIQUE FEDERALE DE LAUSANNE · LausanneCoordinatorSwitzerland
Links
Data: CORDIS, © European Union