skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Designing defect-based qubit candidates in wide-gap binary semiconductors for solid-state quantum technologies

Journal Article · · Physical Review Materials
 [1];  [2];  [3];  [3]
  1. Argonne National Lab. (ANL), Argonne, IL (United States); Univ. of Chicago, IL (United States); Ajou University, Suwon (Republic of Korea)
  2. Univ. of Chicago, IL (United States)
  3. Argonne National Lab. (ANL), Argonne, IL (United States); Univ. of Chicago, IL (United States)

We report that the development of novel quantum bits is key to extending the scope of solid-state quantum-information science and technology. Using first-principles calculations, we propose that large metal ion–vacancy pairs are promising qubit candidates in two binary crystals: 4H-SiC and w-AlN. In particular, we found that the formation of neutral Hf- and Zr-vacancy pairs is energetically favorable in both solids; these defects have spin-triplet ground states, with electronic structures similar to those of the diamond nitrogen-vacancy center and the SiC divacancy. Interestingly, they exhibit different spin-strain coupling characteristics, and the nature of heavy metal ions may allow for easy defect implantation in desired lattice locations and ensure stability against defect diffusion. To support future experimental identification of the proposed defects, we report predictions of their optical zero-phonon line, zero-field splitting, and hyperfine parameters. Lastly, the defect design concept identified here may be generalized to other binary semiconductors to facilitate the exploration of new solid-state qubits.

Research Organization:
Argonne National Lab. (ANL), Argonne, IL (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division; National Science Foundation (NSF); University of Chicago, Materials Research Science & Engineering Center (MRSEC); USDOE
Grant/Contract Number:
AC02-06CH11357; AC02-05CH11231
OSTI ID:
1489273
Alternate ID(s):
OSTI ID: 1413021
Journal Information:
Physical Review Materials, Vol. 1, Issue 7; ISSN 2475-9953
Publisher:
American Physical Society (APS)Copyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 32 works
Citation information provided by
Web of Science

References (86)

Phonon-Induced Spin-Spin Interactions in Diamond Nanostructures: Application to Spin Squeezing journal April 2013
A paramagnetic neutral V Al O N center in wurtzite AlN for spin qubit application journal August 2013
Generalized Gradient Approximation Made Simple journal October 1996
Electronic Properties and Metrology Applications of the Diamond NV Center under Pressure journal January 2014
Topical review: spins and mechanics in diamond journal February 2017
Projector augmented-wave method journal December 1994
Hybrid functionals based on a screened Coulomb potential journal May 2003
NV centers in 3 C , 4 H , and 6 H silicon carbide: A variable platform for solid-state qubits and nanosensors journal September 2016
Revised effective ionic radii and systematic studies of interatomic distances in halides and chalcogenides journal September 1976
Spin and photophysics of carbon-antisite vacancy defect in 4 H silicon carbide: A potential quantum bit journal March 2015
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials journal September 2009
First principles method for the calculation of zero-field splitting tensors in periodic systems journal January 2008
A quantum memory intrinsic to single nitrogen–vacancy centres in diamond journal June 2011
Control of Spin Defects in Wide-Bandgap Semiconductors for Quantum Technologies journal October 2016
Fully Ab Initio Finite-Size Corrections for Charged-Defect Supercell Calculations journal January 2009
Theory of Spin-Conserving Excitation of the N V Center in Diamond journal October 2009
Quantum entanglement at ambient conditions in a macroscopic solid-state spin ensemble journal November 2015
Pressure-induced phase transition in SiC journal October 1993
Quantum error correction in a solid-state hybrid spin register journal February 2014
Defects as qubits in 3 C and 4 H SiC journal July 2015
Optimized norm-conserving Vanderbilt pseudopotentials journal August 2013
First-Principles Theory of Quasiparticles: Calculation of Band Gaps in Semiconductors and Insulators journal September 1985
Atomic Structure of Luminescent Centers in High-Efficiency Ce-doped w-AlN Single Crystal journal January 2014
Atom-like crystal defects: From quantum computers to biological sensors journal October 2014
All-electron magnetic response with pseudopotentials: NMR chemical shifts journal May 2001
Static Dielectric Constant of SiC journal September 1970
Time-dependent density functional study on the excitation spectrum of point defects in semiconductors journal September 2010
Quantum Spintronics: Engineering and Manipulating Atom-Like Spins in Semiconductors journal March 2013
Polytype control of spin qubits in silicon carbide journal May 2013
Hyperfine interaction in the ground state of the negatively charged nitrogen vacancy center in diamond journal February 2009
EPR identification of the triplet ground state and photoinduced population inversion for a Si-C divacancy in silicon carbide journal October 2005
Designing defect spins for wafer-scale quantum technologies journal November 2015
Consistent set of band parameters for the group-III nitrides AlN, GaN, and InN journal February 2008
Universal enhancement of the optical readout fidelity of single electron spins at nitrogen-vacancy centers in diamond journal January 2010
Pseudopotential hyperfine calculations through perturbative core-level polarization journal July 2007
Isolated electron spins in silicon carbide with millisecond coherence times journal December 2014
Coherent control of single spins in silicon carbide at room temperature journal December 2014
Coupling a Surface Acoustic Wave to an Electron Spin in Diamond via a Dark State journal December 2016
Divacancy in 4H-SiC journal February 2006
The nitrogen-vacancy colour centre in diamond journal July 2013
Strain Coupling of a Nitrogen-Vacancy Center Spin to a Diamond Mechanical Oscillator journal July 2014
Isolated Spin Qubits in SiC with a High-Fidelity Infrared Spin-to-Photon Interface journal June 2017
Evidence for near-infrared photoluminescence of nitrogen vacancy centers in 4 H -SiC journal August 2016
Identification and magneto-optical properties of the NV center in 4 H SiC journal August 2015
Design of defect spins in piezoelectric aluminum nitride for solid-state hybrid quantum technologies journal February 2016
Self-consistent hybrid functional for condensed systems journal May 2014
Coherent manipulation, measurement and entanglement of individual solid-state spins using optical fields journal May 2015
X-ray observation of the structural phase transition of aluminum nitride under high pressure journal May 1992
Room Temperature Coherent Spin Alignment of Silicon Vacancies in 4 H - and 6 H -SiC journal May 2012
Quantum computing with defects journal April 2010
Silicon vacancy center in 4 H -SiC: Electronic structure and spin-photon interfaces journal February 2016
New Method for Calculating the One-Particle Green's Function with Application to the Electron-Gas Problem journal August 1965
Defects at nitrogen site in electron-irradiated AlN journal June 2011
Cooling a mechanical resonator with nitrogen-vacancy centres using a room temperature excited state spin–strain interaction journal February 2017
Electrically Driven Spin Resonance in Silicon Carbide Color Centers journal February 2014
Toward reliable density functional methods without adjustable parameters: The PBE0 model journal April 1999
First-principles calculations for point defects in solids journal March 2014
Quantum decoherence dynamics of divacancy spins in silicon carbide journal September 2016
Diamant-Quantensensoren in der Biologie journal April 2016
Asymmetric Split-Vacancy Defects in SiC Polytypes: A Combined Theoretical and Electron Spin Resonance Study journal November 2011
Observation of Coherent Oscillations in a Single Electron Spin journal February 2004
Electron spin decoherence in silicon carbide nuclear spin bath journal December 2014
Quantum sensing journal July 2017
Universal Quantum Transducers Based on Surface Acoustic Waves journal September 2015
Pressure and temperature dependence of the zero-field splitting in the ground state of NV centers in diamond: A first-principles study journal December 2014
Room temperature coherent control of defect spin qubits in silicon carbide journal November 2011
Dynamic strain-mediated coupling of a single diamond spin to a mechanical resonator journal July 2014
Defects in AlN as candidates for solid-state qubits journal April 2016
Optimization algorithm for the generation of ONCV pseudopotentials journal November 2015
Theoretical model of dynamic spin polarization of nuclei coupled to paramagnetic point defects in diamond and silicon carbide journal September 2015
Electrically and Mechanically Tunable Electron Spins in Silicon Carbide Color Centers journal May 2014
Large Scale GW Calculations journal May 2015
Electronic structure of AlFeN films exhibiting crystallographic orientation change from c- to a-axis with Fe concentrations and annealing effect journal February 2020
Strain cupling of a nitrogen-vacancy center spin to a diamond mechanical oscillator text January 2014
Quantum computing with defects text January 2010
Polytype control of spin qubits in silicon carbide text January 2013
Quantum error correction in a solid-state hybrid spin register text January 2013
Electrically and mechanically tunable electron spins in silicon carbide color centers text January 2013
Dynamic strain-mediated coupling of a single diamond spin to a mechanical resonator text January 2014
Coherent control of single spins in silicon carbide at room temperature text January 2014
Self-consistent hybrid functional for condensed systems text January 2015
Universal Quantum Transducers based on Surface Acoustic Waves text January 2015
Cooling a Mechanical Resonator with a Nitrogen-Vacancy Center Ensemble Using a Room Temperature Excited State Spin-Strain Interaction text January 2016
Quantum decoherence dynamics of divacancy spins in silicon carbide text January 2016
Isolated spin qubits in SiC with a high-fidelity infrared spin-to-photon interface text January 2017
All-electron magnetic response with pseudopotentials: NMR chemical shifts text January 2001

Cited By (4)

First principles calculation of spin-related quantities for point defect qubit research journal December 2018
Material platforms for spin-based photonic quantum technologies journal April 2018
Ab initio theory of the nitrogen-vacancy center in diamond journal September 2019
All-electron density functional calculations for electron and nuclear spin interactions in molecules and solids text January 2019

Similar Records

Quantum decoherence dynamics of divacancy spins in silicon carbide
Journal Article · Thu Sep 29 00:00:00 EDT 2016 · Nature Communications · OSTI ID:1489273

Optical charge state control of spin defects in 4H-SiC
Journal Article · Thu Nov 30 00:00:00 EST 2017 · Nature Communications · OSTI ID:1489273

Simulating the Electronic Structure of Spin Defects on Quantum Computers
Journal Article · Thu Mar 10 00:00:00 EST 2022 · PRX Quantum · OSTI ID:1489273