Different Termination Diamond Yb Vacancy Color Centers on the (110) Surface: Ab Initio and Machine-Learning Molecular...

Area of Science:

• Quantum computing and materials science.
• Surface science and condensed matter physics.

Background:

• Yb vacancy color centers on diamond (110) surfaces are key for solid-state qubits and quantum networks.
• Surface termination significantly impacts their performance, but charge redistribution mechanisms are unclear.

Purpose of the Study:

• To investigate the effect of different surface terminations (F, H, N, O) on Yb vacancy color centers in diamond.
• To elucidate the relationship between surface charge redistribution and defect quantum properties.

Main Methods:

• First-principles calculations.
• Machine-learning molecular dynamics (MLMD) simulations.
• Analysis of electronic structure and atomic dynamics.

Main Results:

• Surface termination's electronegativity dictates charge rearrangement and Yb center quantum properties.
• Fluorine termination creates the strongest surface dipole and charge transfer, enhancing stability.
• Fluorine passivation suppresses decoherence and minimizes atomic fluctuations.

Conclusions:

• Fluorine termination is the optimal surface configuration for robust Yb color centers.
• This approach enhances electronic and dynamic stability for high-performance quantum applications.
• Understanding surface effects is crucial for engineering advanced quantum devices.