Modelling superconductivity and spin-related effects in hybrid molecular/two-dimensional materials

ended

At the intersection of materials science, solid-state physics and quantum chemistry, the design of novel materials in which two or more physical properties are combined into the same solid is currently attracting important attention. In this project, we propose the development of a new generation of hybrid molecular/two-dimensional materials formed by a coordination complex processed into a two-dimensional superconducting substrate (e.g. CuPc@NbSe2 or [V(C3S5)3]@TaS2). The selected molecules to form such architectures are nanomagnets that can be used as molecular spin qubits, the irreducible components of any quantum technology. By using state-of-the-art first-principles methods combined with recent theoretical developments in the host group we intend to establish a full theoretical and computational framework for the rational design of these new hybrid nanomaterials, which can potentially enable the coherent coupling between distant molecular spin qubits through new superconducting phases. With this aim in mind, we will simulate their electronic properties in the normal and superconducting phase, as well as the spin-related effects that will take place due to the interplay between molecular magnetism and superconductivity at the nanometre scale. SuperSpinHyMol will be hosted by a leading expert in the field, Prof. Ángel Rubio, director of the MPSD (Germany) and will also involve collaboration with top international experimental groups, which will fabricate and characterise the proposed materials. Thus, the theoretical results of this project will be benchmarked against high-resolution experiments and refined when necessary. In the long-term, the progress of this project is expected to have profound impacts on materials science, condensed matter physics, as well as molecular magnetism, providing the foundations to guide the design of new nanodevices using chemical engineering for future advances in quantum computing and molecular spintronics.