Two-electron states of a group V donor in silicon from atomistic full configuration interaction

Abstract

Two-electron states bound to donors in silicon are important for both two qubit gates and spin readout. We present a full configuration interaction technique in the atomistic tight-binding basis to capture multi-electron exchange and correlation effects taking into account the full bandstructure of silicon and the atomic scale granularity of a nanoscale device. Excited $s$-like states of $A_1$-symmetry are found to strongly influence the charging energy of a negative donor centre. We apply the technique on sub-surface dopants subjected to gate electric fields, and show that bound triplet states appear in the spectrum as a result of decreased charging energy. The exchange energy, obtained for the two-electron states in various confinement regimes, may enable engineering electrical control of spins in donor-dot hybrid qubits.

7 pages, 4 figures

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• Impact of body thickness and scattering on III-V triple heterojunction Fin-TFET modeled with atomistic mode space approximation
• High-precision real-space simulation of electrostatically-confined few-electron states
• Valley filtering and spatial maps of coupling between silicon donors and quantum dots
• Tuning spatial entanglement in interacting few-electron quantum dots
• Quantum-Kit: Simulating Shor's Factorization of 24-Bit Number on Desktop
• Excited states of a phosphorus pair in silicon: Effects of valley-orbital interaction and electron-electron interactions
• Doping profile engineered triple heterojunction TFETs with 12 nm body thickness