Abstract
Being atomically thin and amenable to external controls, two-dimensional (2D) materials offer a new paradigm for the realization of patterned qubit fabrication and operation at room temperature for quantum information sciences applications. Here we show that the antisite defect in 2D transition metal dichalcogenides (TMDs) can provide a controllable solid-state spin qubit system. Using high-throughput atomistic simulations, we identify several neutral antisite defects in TMDs that lie deep in the bulk band gap and host a paramagnetic triplet ground state. Our in-depth analysis reveals the presence of optical transitions and triplet-singlet intersystem crossing processes for fingerprinting these defect qubits. As an illustrative example, we discuss the initialization and readout principles of an antisite qubit in WS2, which is expected to be stable against interlayer interactions in a multilayer structure for qubit isolation and protection in future qubit-based devices. Our study opens a new pathway for creating scalable, room-temperature spin qubits in 2D TMDs.
Highlights
Being atomically thin and amenable to external controls, two-dimensional (2D) materials offer a new paradigm for the realization of patterned qubit fabrication and operation at room temperature for quantum information sciences applications
We report the identification of anion-antisite defects MX in six MX2 (M: Mo, W; X: S, Se, Te) transition metal dichalcogenides (TMDs) systems as promising 2D solid-state defect qubits obtained via a high-throughput search based on a new qubit formation hypothesis involving symmetry constraints as well as the host electronic structures
Before we turn to discuss how the interplay of the host electronic structure and local site-symmetry yields an anion antisite in the TMDs as a viable defect qubit, we note that wide bandgap compounds, such as SiC, AlN, and hexagonal boron nitride (h-BN), are mostly characterized by occupied anion states as valence bands and unoccupied cation states as conduction bands
Summary
Being atomically thin and amenable to external controls, two-dimensional (2D) materials offer a new paradigm for the realization of patterned qubit fabrication and operation at room temperature for quantum information sciences applications. We show that the antisite defect in 2D transition metal dichalcogenides (TMDs) can provide a controllable solid-state spin qubit system. Spin qubits based on solid-state defects have emerged as promising candidates because these qubits can be initialized, selectively controlled, and readout with high fidelity at ambient temperatures[2,3]. We report the identification of anion-antisite defects MX in six MX2 (M: Mo, W; X: S, Se, Te) TMD systems as promising 2D solid-state defect qubits obtained via a high-throughput search based on a new qubit formation hypothesis involving symmetry constraints as well as the host electronic structures. Our first-principles defect computations, see the Methods section below for details, demonstrate that the proposed antisites in these TMDs host paramagnetic triplet ground states with flexible level splittings controlled by site symmetries and both the in-plane and out-of-plane d orbital interactions. A complete set of qubit operational processes, including initialization, manipulation, and readout steps is delineated to provide a blueprint for experimental verification
Sign-in/Register to view highlights & summary Sign-in/Register to access full text options 
Free) 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call
