Bulletin of the American Physical Society
2023 APS March Meeting
Volume 68, Number 3
Las Vegas, Nevada (March 5-10)
Virtual (March 20-22); Time Zone: Pacific Time
Session W68: Developments in First-Principles Computations of Defects in Condensed Matter
3:00 PM–6:00 PM,
Thursday, March 9, 2023
Room: Room 420
Sponsoring
Unit:
DCOMP
Chair: John Lyons, United States Naval Research Laboratory
Abstract: W68.00005 : First-principles calculations on quantum defects in silicon*
5:24 PM–6:00 PM
Presenter:
Péter Udvarhelyi
(Wigner Research Centre for Physics)
Author:
Péter Udvarhelyi
(Wigner Research Centre for Physics)
My presentation will detail the recent computational advancements for three promising emitter defects in silicon, the so-called W, G and C photoluminescence (PL) centers. We identify the origin of the W PL-line as an excitonic recombination originating from the tri-interstitial silicon defect complex, which produces no in-gap states in its neutral charge state. For the identification of the G-center, we combine the conventional HSE+U density functional theory with GW perturbation method. We also show that the formation of the most stable configuration of this defect is kinetically hindered, thus demonstrating that high-throughput searches might overlook key candidates. Moreover, this defect shows an exotic rotational reorientation offering rich physics to explore. Finally, we propose the C-center as an L-band emitter with quantum memory feasible in its excited triplet spin state. We determine the excitonic nature of the emission using GW Bethe-Salpeter-equation calculations and establish the possible intersystem crossing paths between the singlet emitter manifold and the triplet qubit state.
*We acknowledge the Hungarian NKFIH (Grant No. KKP129866) of the National Excellence Program of Quantum-coherent materials project and the support by the Ministry of Culture and Innovation and the National Research, Development and Innovation Office within the Quantum Information National Laboratory of Hungary (Grant No. 2022-2.1.1-NL-2022-00004), and the EU H2020 project QuanTELCO (Grant No. 862721).
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