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Towards an accurate electronic structure of single photon emitters in hexagonal boron nitride

Yilin Chen1, Haoxiang Chen2, Nikolay Bogdanov3, Kuang Yu4, Ali Alavi3,5, Enge Wang1,6,*, and Ji Chen2,6,7,†

  • 1International Center for Quantum Materials, School of Physics, Peking University, Beijing 100871, People's Republic of China
  • 2School of Physics, Peking University, Beijing 100871, People's Republic of China
  • 3Max Planck Institute for Solid State Research, Heisenbergstrasse 1, 70569 Stuttgart, Germany
  • 4Tsinghua-Berkeley Shenzhen Institute (TBSI), Institute of Materials Research (iMR), Tsinghua Shenzhen International Graduate School (TSIGS), Tsinghua University, Shenzhen, Guangdong Province 518055, People's Republic of China
  • 5Yusuf Hamied Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, United Kingdom
  • 6Interdisciplinary Institute of Light-Element Quantum Materials and Research Center for Light-Element Advanced Materials, Peking University, Beijing 100871, People's Republic of China
  • 7Frontiers Science Center for Nano-Optoelectronics, Peking University, Beijing 100871, People's Republic of China

  • *Contact author: egwang@pku.edu.cn
  • †Contact author: ji.chen@pku.edu.cn
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Phys. Rev. Research 7, L012079 – Published 24 March, 2025

DOI: https://doi.org/10.1103/PhysRevResearch.7.L012079

Abstract

Understanding single photon emission from defects in hexagonal boron nitride (h-BN) is an essential yet challenging step towards further utilizing the material as a room-temperature quantum device. Here, we systematically examine potential luminescence candidates in h-BN using the full configuration interaction quantum Monte Carlo approach. With such a high-level treatment of electron correlation, we can finally determine the electronic states of all the defects studied, revealing high-spin ground states for quantum manipulation and correcting previous misunderstandings. Furthermore, by computing the low-lying electronic states and analyzing the corresponding many-body wave functions, we identify two potential sources for the mysterious luminescence band in the visible region, including a doublet-doublet transition. Our calculations shed light on the intricate correlated electronic states of single photon emitters in h-BN, and establish a reliable theoretical foundation for addressing other challenges beyond the electronic structure.

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Phys. Rev. Research 7, L012079– Published 24 March, 2025
  • Received 9 March 2024
  • Revised 21 June 2024
  • Accepted 19 February 2025
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