Quantum Materials

The Challenge:

Single magnetic molecules, such as organometallic systems, and 2D materials offer potential as molecular magnets and qubits for quantum information processing and spintronic devices. Their tunable electronic states and intrinsic magnetic properties make them candidates for quantum computing architectures, magnetic sensors, data storage devices, and quantum communication networks. However, practical integration faces challenges including spin decoherence, instability of spin-polarized states, and inefficient charge transport.

Our Strategy:

We use Density Functional Theory (DFT) to study how doping and substrate interactions influence electronic and magnetic properties of molecular systems and 2D materials. We focus on substrates like graphene and boron nitride (BN) that can enhance electronic coupling, stabilize reactive states, and improve spin coherence. Our goal is to optimize these molecular systems for stable qubit and molecular magnet applications.

Recent Achievements:

We demonstrated that stacking metalloporphyrins on graphene substrates enhances spin transmission and stabilizes spin-polarized states, improving their suitability for quantum sensors and molecular spintronic devices. This work shows how combining molecular systems with 2D materials can address technological barriers in quantum applications.

Our computational studies provide insights into design and optimization of quantum materials systems for quantum technology applications.