Compressive-Sensing-Enhanced First-Principles Calculation of Photoluminescence Spectra in Color Centers: A Comparison between Theory and Experiment for the G Center in Silicon
arxiv(2024)
Abstract
Photoluminescence (PL) spectra are a versatile tool for exploring the
electronic and optical properties of quantum defect systems. In this work, we
investigate the PL spectra of the G center in silicon by combining
first-principles computations with a machine-learned compressive-sensing
technique and experiment. We show that the compressive-sensing technique
provides a speed up of approximately 20 times compared with the
finite-displacement method with similar numerical accuracy. We compare theory
and experiment and show good agreement for the historically proposed
configuration B of the G center. In particular, we attribute the experimentally
observed E-line of the G center to a local vibration mode mainly involving two
substitutional C atoms and one interstitial Si atom. Our theoretical results
also well reproduce and explain the experimental E-line energy shifts
originating from the carbon isotopic effect. In addition, our results
demonstrate that some highly anharmonic modes that are apparent in computed
spectra could be absent experimentally because of their short lifetime. Our
work not only provides a deeper understanding of the G-center defect but also
paves the way to accelerate the calculation of PL spectra for color centers.
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