SPIN-QUBIT POLARIZING CYCLE FOR NEUTRAL LOCAL DEFECT IN BeS MONOLAYER: An Ab-initio Study

Spin qubits for quantum computers have been achieved for only few bulk materials such as the NV^- center in diamond, defects in SiC, and most recently for the neutral VS center AlN [1]. We will present a model for what could be the first 2D controllable spin qubit: a rumpled monolayer of hexagonal BeS. The hexagonal BeS monolayer has been studied earlier [2], yet the vibrational spectrum led us to find that the monolayer must be rumpled in order to be dynamically stable. We will discuss how we designed the triplet ground state and found the corresponding singlet state structure (both confirmed by density-functional-theory and GW calculations), as well as show the possible spin-qubit polarizing cycle, which has two possible pathways according to our Bethe-Salpeter-Equation calculations.

[1] Sergey Stolbov and Marisol Alcántara Ortigoza; Phys. Rev. B 109, L241108 (2024)

[2] Jin Yu and Wanlin Guo; J. Phys. Chem. Lett. 2013, 4, 1856−1860