Donor qubit in a transition metal dichalcogenide monolayer

In the past few years, lots of efforts have been put into studying the possibility of implementing semiconductor spin qubits using transition metal dichalcogenides (TMD). Properties such as a large band gap, a valley-spin hybridization, and a large spin-orbit interaction, together with its low dimensionality and the possibility of synthesizing large sheets of these materials, make them an interesting choice for a platform for quantum computation. Motivated also by the long coherence times observed in phosphorous donors in silicon, we theoretically investigate the feasibility of implementing a donor spin qubit in a monolayer TMD. We consider a device consisting of a Mn donor in a MoS₂ monolayer. We model the TMD-donor system using a combination of first principles density functional theory (DFT) calculations and localized Wannier functions. We next propose a discrete Hubbard-like model to describe the full dynamics of the TMD-donor qubit which is parameterized using the first-principles calculations. We demonstrate full control of the qubit via external electric fields, where we take advantage of a spin-orbit coupling, and discuss the possibility of coupling this qubit to nearby quantum dots or other donor qubits.