Photoluminescent properties of the carbon-dimer defect in hexagonal boron-nitride: A many-body finite-size cluster approach

Winter M, Bousquet MHE, Jacquemin D, Duchemin I, Blase X (2021)

Publication Type: Journal article

Publication year: 2021

Journal

Physical Review Materials American Physical Society

Book Volume: 5

Article Number: 095201

Journal Issue: 9

DOI: 10.1103/PhysRevMaterials.5.095201

Abstract

We study the carbon-dimer defect in a hexagonal boron-nitride monolayer using the and Bethe-Salpeter many-body perturbation theories within a finite-size cluster approach. While quasiparticle energies converge very slowly with system size due to missing long-range polarization effects, optical excitations converge much faster, with a scaling law with respect to cluster average radius. We obtain a luminescence zero-phonon energy of 4.36 eV, including significant 0.13 eV zero-point vibrational energy and 0.15 eV reorganization energy contributions. Interlayer screening decreases further the emission energy by about 0.3 eV. These results bring support to the recent identification of the substitutional carbon dimer as the likely source of the zero-phonon 4.1 eV luminescence line. Finally, the quasiparticle energies are extrapolated to the infinite -BN monolayer limit, leading to a predicted defect highest occupied molecular orbital to lowest unoccupied molecular orbital photoemission gap of 7.6 eV. Comparison with the optical gap yields a very large excitonic binding energy of 3 eV for the associated localized Frenkel exciton.

Authors with CRIS profile

Michael Winter Lehrstuhl für Experimentalphysik (Astroteilchenphysik)

Involved external institutions

Université de Nantes FR France (FR) University of Grenoble Alpes (UGA) / Université de Grenoble FR France (FR)

How to cite

APA:

Winter, M., Bousquet, M.H.E., Jacquemin, D., Duchemin, I., & Blase, X. (2021). Photoluminescent properties of the carbon-dimer defect in hexagonal boron-nitride: A many-body finite-size cluster approach. Physical Review Materials, 5(9). https://doi.org/10.1103/PhysRevMaterials.5.095201

MLA:

Winter, Michael, et al. "Photoluminescent properties of the carbon-dimer defect in hexagonal boron-nitride: A many-body finite-size cluster approach." Physical Review Materials 5.9 (2021).

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