A CN complex as an alternative to the T center in Si

TL;DR

This study proposes a stable carbon-nitrogen complex in silicon as a hydrogen-free alternative to the T center for quantum applications, with similar electronic properties and promising optical characteristics.

Contribution

It introduces a novel CN impurity complex in silicon, demonstrating its stability and potential as an isoelectronic, hydrogen-free alternative to the T center for quantum information science.

Findings

CN complex is stable against decomposition.

Predicted zero-phonon line at 828 meV in telecom S-band.

Radiative lifetime of 4.2 microseconds.

Abstract

We present a first-principles study of a carbon-nitrogen (CN) impurity complex in silicon as an isoelectronic alternative to the T center [(CCH)$_\mathrm{Si}$]. The latter has been pursued for applications in quantum information science, yet its sensitivity to the presence of hydrogen is still problematic. Our proposed complex has no hydrogen, thereby eliminating this issue. First, we show that the CN complex is stable against decomposition into substitutional and interstitial defects. Next, we show that due to being isoelectronic to the T center, the CN complex has a similar electronic structure, and therefore could be used in similar applications. We assess several low-energy configurations of the CN complex, finding (CN)$_\mathrm{Si}$ to be stable and have the largest Debye-Waller factor. We predict a zero-phonon line (ZPL) of 828 meV (in the telecom S-band) and a radiative lifetime of 4.2 $\mu$s, comparable to the T center. Due to the presence of a bound exciton, choice of the exchange-correlation functional and also supercell-size scaling of the ZPL and transition dipole moment require special scrutiny; we rigorously justify our extrapolation schemes that allow computing values in the dilute limit.