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Radiative Properties and Excitons of Candidate Defect Emitters in Hexagonal Boron Nitride

Gao, Shiyuan and Chen, Hsiao-Yi and Bernardi, Marco (2020) Radiative Properties and Excitons of Candidate Defect Emitters in Hexagonal Boron Nitride. . (Unpublished)

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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 employ first-principles calculations to compute the structure, excited states and radiative lifetimes of over 20 native defects and carbon or oxygen impurities in hBN, generating a large data set of light emission energy, polarization and lifetime. Bayesian analysis of our results combined with existing experimental data allows us to identify the native V_NN_B defect as the most likely single-photon emitter in hBN. Our work advances the microscopic understanding of hBN single-photon emitters and introduces a computational framework to systematically investigate defect emitters in 2D materials.

Item Type:Report or Paper (Discussion Paper)
Related URLs:
URLURL TypeDescription Paper
Chen, Hsiao-Yi0000-0003-1962-5767
Bernardi, Marco0000-0001-7289-9666
Additional Information:This work was supported by the Department of Energy under Grant No. de-sc0019166. The radiative lifetime code development was partially supported by the National Science Foundation under Grant No. ACI-1642443. H.-Y. Chen was partially supported by the J. Yang Fellowship. This research used resources of the National Energy Research Scientific Computing Center, a DOE Office of Science User Facility supported by the Office of Science of the US Department of Energy under Contract No. DE-AC02-05CH11231.
Funding AgencyGrant Number
Department of Energy (DOE)DE-SC0019166
J. Yang FellowshipUNSPECIFIED
Department of Energy (DOE)DE-AC02-05CH11231
Record Number:CaltechAUTHORS:20200818-145940249
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:105008
Deposited By: Tony Diaz
Deposited On:18 Aug 2020 22:05
Last Modified:18 Aug 2020 22:05

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