For practical applications of molecular spintronics materials with magnetic order that is stable at room temperature are required. For many years the only known room temperature magnetic semiconductor was vandadium tetratcyanoethylene. Combing growth, characterisation and modelling of magnetic interactions, we recently discovered a high temperature anti-ferromagnet structure based on Co- Phthalocyanine thin films.
The current rapid development of electronic, optoelectronic and spintronic devices rests on our ability to engineer materials reliably at the molecular, nano- and meso- length scales.The templating of semiconducting molecular materials in thin film growth is a very promising as a low-cost and versatile approach. Substrates can be prepared on which adsorbed functional molecules self-assemble to form films with a range of very exciting properties.
We develop theoretical models for the rapid exploration of the possible structures and related functional properties in order to assist in materials discovery and optimisation. The film structure, phase stability, electronic and magnetic interactions are computed in high quality hybrid and double-hybrid density functional theory calculations using the CRYSTAL code where we exploit the codes ability to describe molecules, thin films and bulk crystals within an identical set of numerical approximations. We collaborate closely with colleagues in the London Centre for Nanotechnology who can synthesise new organic molecules, grow and characterise new film structures and incorporate films into functioning devices.
Computational Materials Science
