Computational Design of Quantum Defects in Two-Dimensional Materials

Congratulations to Prof. Ping and Dr. Tyler Smart for their work on “Computational Design of Quantum Defects in Two-Dimensional Materials”, published in Nature Computational Science

Abstract: Missing atoms or atom substitutions (point defects) in crystal lattices in two-dimensional materials are potential hosts for emerging quantum technologies, such as single-photon emitters and spin quantum bits (qubits). First-principles-guided design of quantum defects in two-dimensional materials paves the way for rational spin qubit discovery. In this Review, the frontier of first-principles theory development and the challenges in predicting critical physical properties of point defects in two-dimensional materials for quantum information technology are discussed, in particular for optoelectronic and spin-optotronic properties. Strong many-body interactions at reduced dimensionality require advanced electronic structure methods beyond the mean-field theory. Grand challenges on theoretical methods that are appropriate for strongly-correlated defect states, as well as general approaches for predicting spin relaxation and decoherence time of spin defects, are yet to be addressed.

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