Using an impurity atom in crystal silicon as a spin-1/2 qubit has been made experimentally possible recently where the impurity atom acts as a quantum dot (QD). Quantum transport in and out of such a donor QD occurs in the sequential tunneling regime where a physical quantity of importance is the charging (addition) energy, which measures the energy necessary for adding an electron into the donor QD. In this work, we present a first-principles method to quantitatively predict the addition energy of the donor QD. Using density functional theory (DFT), we determine the impurity states that serve as the basis set for subsequent exact diagonalization calculation of the many-body states and energies of the donor QD. Due to the large effective Bohr radius of the conduction electrons in Si, very large supercells containing more than 10 000 atoms must be used to obtain accurate results. For the donor QD of a phosphorus impurity in bulk Si, the combined DFT and exact diagonalization predicts the first addition energy to be 53 meV, in good agreement with the corresponding experimental value. For the donor QD of an arsenic impurity in Si, the first addition energy is predicted to be 44.2 meV. The calculated many-body wave functions provide a vivid electronic picture of the donor QD.
Skip Nav Destination
Article navigation
28 October 2024
Research Article|
October 28 2024
Atomistic first-principles modeling of single donor spin-qubit
Songqi Jia
;
Songqi Jia
a)
(Conceptualization, Data curation, Formal analysis, Investigation, Methodology, Visualization, Writing – original draft, Writing – review & editing)
1
Centre for the Physics of Materials and Department of Physics, McGill University
, Quebec H3A 2T8, Canada
a)Author to whom correspondence should be addressed: songqi.jia@mail.mcgill.ca
Search for other works by this author on:
Félix Beaudoin
;
Félix Beaudoin
(Conceptualization, Methodology, Software, Supervision, Visualization, Writing – review & editing)
2
Nanoacademic Technologies Inc
., Suite 802, 666 rue Sherbrooke Ouest, Montreal, Quebec H3A 1E7, Canada
Search for other works by this author on:
Pericles Philippopoulos;
Pericles Philippopoulos
(Software, Writing – review & editing)
2
Nanoacademic Technologies Inc
., Suite 802, 666 rue Sherbrooke Ouest, Montreal, Quebec H3A 1E7, Canada
Search for other works by this author on:
Hong Guo
Hong Guo
(Conceptualization, Project administration, Supervision, Writing – review & editing)
1
Centre for the Physics of Materials and Department of Physics, McGill University
, Quebec H3A 2T8, Canada
Search for other works by this author on:
a)Author to whom correspondence should be addressed: songqi.jia@mail.mcgill.ca
Appl. Phys. Lett. 125, 184001 (2024)
Article history
Received:
May 30 2024
Accepted:
September 17 2024
Citation
Songqi Jia, Félix Beaudoin, Pericles Philippopoulos, Hong Guo; Atomistic first-principles modeling of single donor spin-qubit. Appl. Phys. Lett. 28 October 2024; 125 (18): 184001. https://doi.org/10.1063/5.0221229
Download citation file:
Sign in
Don't already have an account? Register
Sign In
You could not be signed in. Please check your credentials and make sure you have an active account and try again.
Pay-Per-View Access
$40.00
148
Views
Citing articles via
Topological and chiral matter—Physics and applications
Maia G. Vergniory, Takeshi Kondo, et al.
Roadmap on photonic metasurfaces
Sebastian A. Schulz, Rupert. F. Oulton, et al.
Feedback cooling of an insulating high-Q diamagnetically levitated plate
S. Tian, K. Jadeja, et al.
Related Content
Robust technology computer-aided design of gated quantum dots at cryogenic temperature
Appl. Phys. Lett. (June 2022)
Individual two-axis control of three singlet-triplet qubits in a micromagnet integrated quantum dot array
Appl. Phys. Lett. (December 2020)
Nanoscale single-electron box with a floating lead for quantum sensing: Modeling and device characterization
Appl. Phys. Lett. (April 2024)
Elucidating the local atomic and electronic structure of amorphous oxidized superconducting niobium films
Appl. Phys. Lett. (December 2021)
Circuit-QED based time-averaged dispersive readout of a semiconductor charge qubit
Appl. Phys. Lett. (November 2022)