Chemistry

Symmetric carbon tetramers forming spin qubits in hexagonal boron nitride

Z. Benedek, R. Babar, et al.

Investigating symmetric carbon tetramer clusters in hexagonal boron nitride, researchers Zsolt Benedek, Rohit Babar, Ádám Ganyecz, Tibor Szilvási, Örs Legeza, Gergely Barcza, and Viktor Ivády reveal their potential as spin qubits for sensitive sensing applications. The study uncovers unique optical signals and impressive spin properties that promise enhanced detection capabilities.

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Abstract

This paper investigates symmetric carbon tetramer clusters in hexagonal boron nitride (hBN) as potential spin qubits for sensing applications. Using periodic-DFT and quantum chemistry, the electronic, optical, and spin properties of nitrogen-centered (C4N) and boron-centered (C4B) carbon tetramers are predicted. C4N exhibits spin state-dependent optical signals with strain-sensitive intersystem crossing rates, while C4B shows a large intersystem crossing rate and strain dependence. Weak hyperfine coupling to the spin environment results in reduced electron spin resonance linewidths, enhancing sensitivity. The low formation energy of these tetramers makes them promising candidates for high spatial resolution sensing in low-dimensional materials.

Publisher

npj Computational Materials

Published On

Jul 11, 2023

Authors

Zsolt Benedek, Rohit Babar, Ádám Ganyecz, Tibor Szilvási, Örs Legeza, Gergely Barcza, Viktor Ivády