| Autor: |
Ali S; CAMD, Computational Atomic-Scale Materials Design, Department of Physics, Technical University of Denmark, 2800 Kgs. Lyngby, Denmark.; School of Physics and Astronomy, Monash University, Clayton, Victoria 3800, Australia., Nilsson FA; CAMD, Computational Atomic-Scale Materials Design, Department of Physics, Technical University of Denmark, 2800 Kgs. Lyngby, Denmark., Manti S; CAMD, Computational Atomic-Scale Materials Design, Department of Physics, Technical University of Denmark, 2800 Kgs. Lyngby, Denmark.; INFN, Laboratori Nazionali di Frascati, Via E. Fermi 54, I-00044 Roma, Italy., Bertoldo F; CAMD, Computational Atomic-Scale Materials Design, Department of Physics, Technical University of Denmark, 2800 Kgs. Lyngby, Denmark., Mortensen JJ; CAMD, Computational Atomic-Scale Materials Design, Department of Physics, Technical University of Denmark, 2800 Kgs. Lyngby, Denmark., Thygesen KS; CAMD, Computational Atomic-Scale Materials Design, Department of Physics, Technical University of Denmark, 2800 Kgs. Lyngby, Denmark. |
| Abstrakt: |
We employ a first-principles computational workflow to screen for optically accessible, high-spin point defects in wide band gap, two-dimensional (2D) crystals. Starting from an initial set of 5388 point defects, comprising both native and extrinsic, single and double defects in ten previously synthesized 2D host materials, we identify 596 defects with a triplet ground state. For these defects, we calculate the defect formation energy, hyperfine (HF) coupling, and zero-field splitting (ZFS) tensors. For 39 triplet transitions exhibiting particularly low Huang-Rhys factors, we calculate the full photoluminescence (PL) spectrum. Our approach reveals many spin defects with narrow PL line shapes and emission frequencies covering a broad spectral range. Most of the defects are hosted in hexagonal BN (hBN), which we ascribe to its high stiffness, but some are also found in MgI 2 , MoS 2 , MgBr 2 and CaI 2 . As specific examples, we propose the defects v S Mo S 0 and Ni S Mo S 0 in MoS 2 as interesting candidates with potential applications to magnetic field sensors and quantum information technology. |
