Transition-Metal-Related Quantum Emitters in Wurtzite AlN and GaN

Czelej, Kamil; Lambert, M. Rey; Turiansky, Mark E.; Koshevarnikov, Aleksei; Mu, Sai; Van de Walle, Chris G.

Transition-Metal-Related Quantum Emitters in Wurtzite AlN and GaN

Abstract

Transition-metal centers exhibit a paramagnetic ground state in wide-bandgap semiconductors and are promising for nanophotonics and quantum information processing. Specifically, there is a growing interest in discovering prominent paramagnetic spin defects that can be manipulated using optical methods. Here, we investigate the electronic structure and magneto-optical properties of Cr and Mn substitutional centers in wurtzite AlN and GaN. We use state-of-the-art hybrid density functional theory calculations to determine level structure, stability, optical signatures, and magnetic properties of these centers. The excitation energies are calculated using the constrained occupation approach and rigorously verified with the complete active space configuration interaction approach. Our simulations of the photoluminescence spectra indicate that Cr1+Al in AlN and Cr1+Ga in GaN are responsible for the observed narrow quantum emission near 1.2 eV. We compute the zero-field splitting (ZFS) parameters and outline an optical spin polarization protocol for Cr1+Al and Cr1+Ga. Our results demonstrate that these centers are promising candidates for spin qubits.

Keywords

quantum emitters transition metals AlN GaN quantum information processing

Citation

ACS Nano 2024, 18, 42, 28724-28734 ; https://doi.org/10.1021/acsnano.4c07184

URI

https://open.icm.edu.pl/handle/123456789/25094

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Artykuły IChO PAN

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