Designing point-defects in low-dimensional materials with quantum characteristics

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Awarded Resources (in core hours)

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Leonardo Booster

System Partition


15 May 2023
14 May 2024

Allocation Period


Scientific Domain

Chemical Science and Materials, Solid States Physics

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The project plans to study point-defects in low-dimensional systems for the design and control of solid-state spin-defects for quantum technologies.

The study addresses a grand challenge: the design of materials that can host quantum states that are both robust and easily controllable with light. Due to the complexity of the theoretical methods, this program can be realized only by accessing Tier0 systems.

The NV-center in diamond represents the most studied prototypical example of point-defect with applications in quantum information science, with proven room-temperature operability. Several other defects are under scrutiny in order to realize an optical interface in the telecom-range, use materials that possess a scalable fabrication process and exhibit long coherence times for improved quantum functionality. 

The team plans to use Leonardo to investigate the optical interface of point-defects in nanocrystals and in van der Waals 2D heterostructures. We will carry out simulations using density functional theory, and embedded many-body perturbation theory (GW/BSE/QDET).

The expected analysis, never applied before to the proposed systems, is to set a landmark in understanding the effect of quantum confinement, local strain, and Moiré patterning. The study will indicate conditions that maximize quantum characteristics for quantum communication and sensing, opening new perspectives for future fundamental and industrial work.