Abstract
We propose germanium-vacancy complexes (GeVn) as a viable ingredient to exploit single-atom quantum effects in silicon devices at room temperature. Our predictions, motivated by the high controllability of the location of the defect via accurate single-atom implantation techniques, are based on ab-initio Density Functional Theory calculations within a parameterfree screened-dependent hybrid functional scheme, suitable to provide reliable bandstructure energies and defect-state wavefunctions. The resulting defect-related excited states, at variance with those arising from conventional dopants such as phosphorous, turn out to be deep enough to ensure device operation up to room temperature and exhibit a far more localized wavefunction.
Highlights
The developement of on-demand individual deep impurities in silicon is motivated by their employment as a physical substrate for qubits[1], for emitting individual photons[2], to fabricate Hubbard-like quantum systems[3,4], and to engineer properties of nanometric-scale transistors[5]
In order to secure bound electrons to an isolated donor at room temperature or to electrically manipulate spin states up to 5–10 K, it is crucial to rely on deep impurity states near the middle of the band gap
The tendency of Ge to aggregate to vacancy complexes is confirmed by the defect binding energies, reported in the Supplementary Information, which agree well with previous calculations[35]
Summary
The developement of on-demand individual deep impurities in silicon is motivated by their employment as a physical substrate for qubits[1], for emitting individual photons[2], to fabricate Hubbard-like quantum systems[3,4], and to engineer properties of nanometric-scale transistors[5]. A careful choice of the annealing temperature after implantation around 750 K24, allows one to activate the defect forming deep energy states in the silicon band gap, associated to germanium-vacancy complexes (GeVn).
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