Theory of Molecular Electronics

有机发光二极管的出现和分子级磁阻开关的第一次实验室实现，刺激了世界范围内有机自旋电子学的努力。长期的结果将是在一个有机材料系统中进行信息处理和存储，即：廉价，易于加工，可持续地从地球上丰富的材料中制造。随着LIGA和CMOS被可打印的柔性薄膜所取代，这也意味着电子设备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可取的。Harrison， Heutz和他们的合作者在2015年发表了在86K下稳定的CoPc系统，随后的理论表明基于RhPc的系统在室温下稳定，但尚未合成。在这个项目中，机器学习/大数据方法将用于发现具有RT及以上磁耦合的新类别分子和特定组合，支持电荷和自旋输运，并可以在表面自组装。化学方面的合作者（Heany）将寻求合成新的分子，而材料方面的合作者（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.