Radiative properties of quantum emitters in boron nitride from excited state calculations and Bayesian analysis

Abstract Point defects in hexagonal boron nitride (hBN) have attracted growing attention as bright single-photon emitters. However, understanding of their atomic structure and radiative properties remains incomplete. Here we study the excited states and radiative lifetimes of over 20 native defects...

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Autores principales:	Shiyuan Gao, Hsiao-Yi Chen, Marco Bernardi
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/8dd59f1c6c494a16b9bc8c8c41e22220
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spelling	oai:doaj.org-article:8dd59f1c6c494a16b9bc8c8c41e222202021-12-02T15:57:19ZRadiative properties of quantum emitters in boron nitride from excited state calculations and Bayesian analysis10.1038/s41524-021-00544-22057-3960https://doaj.org/article/8dd59f1c6c494a16b9bc8c8c41e222202021-06-01T00:00:00Zhttps://doi.org/10.1038/s41524-021-00544-2https://doaj.org/toc/2057-3960Abstract Point defects in hexagonal boron nitride (hBN) have attracted growing attention as bright single-photon emitters. However, understanding of their atomic structure and radiative properties remains incomplete. Here we study the excited states and radiative lifetimes of over 20 native defects and carbon or oxygen impurities in hBN using ab initio density functional theory and GW plus Bethe-Salpeter equation calculations, generating a large data set of their emission energy, polarization and lifetime. We find a wide variability across quantum emitters, with exciton energies ranging from 0.3 to 4 eV and radiative lifetimes from ns to ms for different defect structures. Through a Bayesian statistical analysis, we identify various high-likelihood charge-neutral defect emitters, among which the native VNNB defect is predicted to possess emission energy and radiative lifetime in agreement with experiments. Our work advances the microscopic understanding of hBN single-photon emitters and introduces a computational framework to characterize and identify quantum emitters in 2D materials.Shiyuan GaoHsiao-Yi ChenMarco BernardiNature PortfolioarticleMaterials of engineering and construction. Mechanics of materialsTA401-492Computer softwareQA76.75-76.765ENnpj Computational Materials, Vol 7, Iss 1, Pp 1-7 (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 Shiyuan Gao Hsiao-Yi Chen Marco Bernardi Radiative properties of quantum emitters in boron nitride from excited state calculations and Bayesian analysis
description	Abstract Point defects in hexagonal boron nitride (hBN) have attracted growing attention as bright single-photon emitters. However, understanding of their atomic structure and radiative properties remains incomplete. Here we study the excited states and radiative lifetimes of over 20 native defects and carbon or oxygen impurities in hBN using ab initio density functional theory and GW plus Bethe-Salpeter equation calculations, generating a large data set of their emission energy, polarization and lifetime. We find a wide variability across quantum emitters, with exciton energies ranging from 0.3 to 4 eV and radiative lifetimes from ns to ms for different defect structures. Through a Bayesian statistical analysis, we identify various high-likelihood charge-neutral defect emitters, among which the native VNNB defect is predicted to possess emission energy and radiative lifetime in agreement with experiments. Our work advances the microscopic understanding of hBN single-photon emitters and introduces a computational framework to characterize and identify quantum emitters in 2D materials.
format	article
author	Shiyuan Gao Hsiao-Yi Chen Marco Bernardi
author_facet	Shiyuan Gao Hsiao-Yi Chen Marco Bernardi
author_sort	Shiyuan Gao
title	Radiative properties of quantum emitters in boron nitride from excited state calculations and Bayesian analysis
title_short	Radiative properties of quantum emitters in boron nitride from excited state calculations and Bayesian analysis
title_full	Radiative properties of quantum emitters in boron nitride from excited state calculations and Bayesian analysis
title_fullStr	Radiative properties of quantum emitters in boron nitride from excited state calculations and Bayesian analysis
title_full_unstemmed	Radiative properties of quantum emitters in boron nitride from excited state calculations and Bayesian analysis
title_sort	radiative properties of quantum emitters in boron nitride from excited state calculations and bayesian analysis
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/8dd59f1c6c494a16b9bc8c8c41e22220
work_keys_str_mv	AT shiyuangao radiativepropertiesofquantumemittersinboronnitridefromexcitedstatecalculationsandbayesiananalysis AT hsiaoyichen radiativepropertiesofquantumemittersinboronnitridefromexcitedstatecalculationsandbayesiananalysis AT marcobernardi radiativepropertiesofquantumemittersinboronnitridefromexcitedstatecalculationsandbayesiananalysis
_version_	1718385339677016064

Radiative properties of quantum emitters in boron nitride from excited state calculations and Bayesian analysis

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