Calculation of complex quantum emitter defects in wide-bandgap materials
氏名：Peter Udvarhelyi
所属：National Institute for Materials Science
概要：Color centers with active electron spin are at the heart of quantum technologies. There is a strong incentive to explore the interaction of point defects forming optically active complexes in wide-bandgap materials, for quantum communication and sensing applications.
In this project, we focused on carbon-nitrogen-oxygen complex defects in silicon. Our goal was to computationally determine the atomic structure origin of the experimentally reported N-line emission series. We applied density functional theory calculations, as implemented in Quantum Espresso, to study the formation and binding properties of the defect constituents and characterize the optical transitions in the most stable complexes.
We found that the neighboring interstitial nitrogen-carbon pair is a particularly stable complex in silicon and assigned it to the N1 spectral line based on its calculated optical characteristics. Interactions of this defect core with self-interstitial and oxygen interstitial defects shows reasonable agreement with further experimental lines in the N-series.
所属：National Institute for Materials Science
概要：Color centers with active electron spin are at the heart of quantum technologies. There is a strong incentive to explore the interaction of point defects forming optically active complexes in wide-bandgap materials, for quantum communication and sensing applications.
In this project, we focused on carbon-nitrogen-oxygen complex defects in silicon. Our goal was to computationally determine the atomic structure origin of the experimentally reported N-line emission series. We applied density functional theory calculations, as implemented in Quantum Espresso, to study the formation and binding properties of the defect constituents and characterize the optical transitions in the most stable complexes.
We found that the neighboring interstitial nitrogen-carbon pair is a particularly stable complex in silicon and assigned it to the N1 spectral line based on its calculated optical characteristics. Interactions of this defect core with self-interstitial and oxygen interstitial defects shows reasonable agreement with further experimental lines in the N-series.
論文掲載,発表実績:
（その他）
- Péter Udvarhelyi, "First-principles insights into the atomic structure of carbon-nitrogen-oxygen complex color centers in silicon", arXiv:2603.02644, Apr. 2026.
Posted : 2026年03月31日
