Theory of Molecular Electronics

有机发光二极管的出现和第一批分子水平磁阻开关的实验室实现刺激了世界范围内对有机自旋电子学的努力。长期的结果将是在有机材料系统内进行信息处理和存储--即：廉价、易于加工、可持续地由地球上丰富的材料制成。随着LIGA和CMOS被可印刷的柔性薄膜所取代，这也意味着电子器件和探测器变得可穿戴。因此，室温稳定的有机磁性材料是非常理想的。哈里森、赫茨和他们的合作者在2015年做出了重大贡献，发表了在86K稳定的COPC系统，随后的理论表明，一个基于RhPc的系统在室温下稳定，但尚未合成。在这个项目中，将使用机器学习/大数据方法来发现新的分子类别和特定的组合，这些分子和特定的组合具有RT及以上的磁耦合，支持电荷和自旋传输，并可以在表面自组装。化学合作者(Heany)将寻求合成新分子，材料合作者(Heutz)将生产和测试薄膜中的磁电子学。

The advent of organic light emitting diodes and the first laboratory implementations of molecular level magnetoresistive switches has stimulated a world wide effort in organic spintronics. The long term outcome will be information processing and storage within an organic materials system - ie: cheap, easily processed, made sustainably from earth abundant materials. As LIGA and CMOS are replaced by printable, flexible thin films this also means that electronic devices and detectors become wearable.Room temperature stable organic magnetic materials are therefore highly desirable. Harrison, Heutz and their collaborators contributed a significant advance in 2015 publishing the CoPc system that is stable at 86K, subsequent theory suggests a system based on RhPc stable at room temperature that has yet to be sythesisedIn this project a machine learning / big data approach will be used to discover new classes of molecules and specific combination that have RT and above magnetic coupling, support charge and spin transport and can self-assemble at surfaces. Collaborators in chemistry (Heany) will seek to synthesise the new molecules and in materials (Heutz) will produce and test the magnetoelectronics in thin films.