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

Gao, Shiyuan; Chen, Hsiao-Yi; Bernardi, Marco

doi:10.1038/s41524-021-00544-2

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

Journal Article · 04 June 2021 · npj Computational Materials

DOI:https://doi.org/10.1038/s41524-021-00544-2· OSTI ID:1852908

Gao, Shiyuan ^[1]; Chen, Hsiao-Yi;

OSTI

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 V_NN_Bdefect 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.

Research Organization:: California Institute of Technology (CalTech), Pasadena, CA (United States); Univ. of California, Oakland, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

DOE Contract Number:: SC0019166; AC02-05CH11231

OSTI ID:: 1852908

Journal Information:: npj Computational Materials, Journal Name: npj Computational Materials Journal Issue: 1 Vol. 7; ISSN 2057-3960

Publisher:: Nature Publishing Group

Country of Publication:: United States

Language:: English

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