Electron–Spin Relaxation in Boron-Doped Graphene Nanoribbons

Boron-doped graphene nanoribbons are promising platforms for developing organic materials with magnetic properties. Boron dopants can be used to create localized magnetic states in nanoribbons with tunable interactions. Controlling the coherence times of these magnetic states is the very first step in designing materials for quantum computation or information storage. In this work, we address the connection between the relaxation time and the position of the dopants for a series of boron-doped graphene nanofragments. We combine Redfield theory and ab initio calculations of magnetic properties to unveil the mechanism that governs spin relaxation in solution. We demonstrate that relaxation times can be in the order of 1 ms for the selected graphene nanofragments. A detailed analysis of the relaxation mechanism reveals that the spin decoherence is fundamentally driven by fluctuations of the spin-orbit coupling, and the hyperfine interaction facilitated by the thermal motion of the graphene nanofragments. The close connection between relaxation time, hyperfine interaction and the spin-orbit coupling offers the perspective of designing attractive materials with long-lived spin states.