Related papers: Intersystem Crossing and Exciton-Defect Coupling of Spin Defects in Hexagonal Boron Nitride

Intersystem Crossing and Exciton-Defect Coupling of Spin Defects in Hexagonal Boron Nitride

URL: http://arxiv.org/abs/2009.02830v2
Date: Tue, 23 Mar 2021 19:11:27 GMT
Title: Intersystem Crossing and Exciton-Defect Coupling of Spin Defects in Hexagonal Boron Nitride
Authors: Tyler J. Smart, Kejun Li, Junqing Xu, and Yuan Ping
Abstract summary: We establish a theoretical framework to accurately and systematically design quantum defects in wide-bandgap 2D systems. We identify promising single photon emitters such as SiVV and spin qubits such as TiVV and MoVV in hexagonal boron nitride.
Score: 1.3124513975412255
License: http://arxiv.org/licenses/nonexclusive-distrib/1.0/
Abstract: 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.

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