2020/09/06 by Tyler J. Smart, Smart, Tyler J., Kejun Li +5 · 3 citations
Materials Science · #2D Materials and Applications #Diamond and Carbon-based Materials Research #Electronic and Structural Properties of Oxides #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Quantum Physics (quant-ph)
paper · pdf · doi:10.48550/arxiv.2009.02830
openalex publication_date 2020/09/06 · openalex created_date 2020/09/11 · openalex updated_date 2026/07/28
Despite the recognition of two-dimensional (2D) systems as emerging and scalable host materials of single photon emitters or spin qubits, uncontrolled and undetermined chemical nature of these quantum defects has been a roadblock to further development. Leveraging the design of extrinsic defects can circumvent these persistent issues and provide an ultimate solution. Here we established a complete theoretical framework to accurately and systematically design quantum defects in wide-bandgap 2D systems. With this approach, essential static and dynamical properties are equally considered for spin qubit discovery. In particular, many-body interactions such as defect-exciton couplings are vital for describing excited state properties of defects in ultrathin 2D systems. Meanwhile, nonradiative processes such as phonon-assisted decay and intersystem crossing rates require careful evaluation, which compete together with radiative processes. From a thorough screening of defects based on first-principles calculations, we identify promising single photon emitters such as SiVV and spin qubits such as TiVV and MoVV in hexagonal boron nitride. This work provided a complete first-principles theoretical framework for defect design in 2D materials.