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

Abstract Despite the recognition of two-dimensional (2D) systems as emerging and scalable host materials of single-photon emitters or spin qubits, the uncontrolled, and undetermined chemical nature of these quantum defects has been a roadblock to further development. Leveraging the design of extrins...

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Autores principales:	Tyler J. Smart, Kejun Li, Junqing Xu, Yuan Ping
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765
Acceso en línea:	https://doaj.org/article/66054a76b96441c88fe761dde79d5d5a
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spelling	oai:doaj.org-article:66054a76b96441c88fe761dde79d5d5a2021-12-02T17:39:17ZIntersystem crossing and exciton–defect coupling of spin defects in hexagonal boron nitride10.1038/s41524-021-00525-52057-3960https://doaj.org/article/66054a76b96441c88fe761dde79d5d5a2021-04-01T00:00:00Zhttps://doi.org/10.1038/s41524-021-00525-5https://doaj.org/toc/2057-3960Abstract Despite the recognition of two-dimensional (2D) systems as emerging and scalable host materials of single-photon emitters or spin qubits, the 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 competes 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.Tyler J. SmartKejun LiJunqing XuYuan PingNature PortfolioarticleMaterials of engineering and construction. Mechanics of materialsTA401-492Computer softwareQA76.75-76.765ENnpj Computational Materials, Vol 7, Iss 1, Pp 1-8 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765
spellingShingle	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765 Tyler J. Smart Kejun Li Junqing Xu Yuan Ping Intersystem crossing and exciton–defect coupling of spin defects in hexagonal boron nitride
description	Abstract Despite the recognition of two-dimensional (2D) systems as emerging and scalable host materials of single-photon emitters or spin qubits, the 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 competes 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.
format	article
author	Tyler J. Smart Kejun Li Junqing Xu Yuan Ping
author_facet	Tyler J. Smart Kejun Li Junqing Xu Yuan Ping
author_sort	Tyler J. Smart
title	Intersystem crossing and exciton–defect coupling of spin defects in hexagonal boron nitride
title_short	Intersystem crossing and exciton–defect coupling of spin defects in hexagonal boron nitride
title_full	Intersystem crossing and exciton–defect coupling of spin defects in hexagonal boron nitride
title_fullStr	Intersystem crossing and exciton–defect coupling of spin defects in hexagonal boron nitride
title_full_unstemmed	Intersystem crossing and exciton–defect coupling of spin defects in hexagonal boron nitride
title_sort	intersystem crossing and exciton–defect coupling of spin defects in hexagonal boron nitride
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/66054a76b96441c88fe761dde79d5d5a
work_keys_str_mv	AT tylerjsmart intersystemcrossingandexcitondefectcouplingofspindefectsinhexagonalboronnitride AT kejunli intersystemcrossingandexcitondefectcouplingofspindefectsinhexagonalboronnitride AT junqingxu intersystemcrossingandexcitondefectcouplingofspindefectsinhexagonalboronnitride AT yuanping intersystemcrossingandexcitondefectcouplingofspindefectsinhexagonalboronnitride
_version_	1718379825895309312

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

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