Physics

Intersystem crossing and exciton-defect coupling of spin defects in hexagonal boron nitride

T. J. Smart, K. Li, et al.

Discover groundbreaking insights into the design of quantum defects in wide-bandgap 2D materials, particularly hexagonal boron nitride (h-BN). This research by Tyler J. Smart, Kejun Li, Junqing Xu, and Yuan Ping explores static and dynamic properties, highlighting the potential of single-photon emitters and spin qubits for future technologies.

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Abstract

This paper presents a comprehensive theoretical framework for designing quantum defects in wide-bandgap 2D materials, focusing on hexagonal boron nitride (h-BN). The framework considers both static and dynamic properties, including many-body interactions like defect-exciton couplings and nonradiative processes such as phonon-assisted decay and intersystem crossing. First-principles calculations identified promising single-photon emitters (SiV) and spin qubits (TiVV and MoVV) in h-BN, paving the way for controlled design of quantum defects in 2D materials.

Publisher

npj Computational Materials

Published On

Apr 30, 2021

Authors

Tyler J. Smart, Kejun Li, Junqing Xu, Yuan Ping