Search Menu
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information
Search Scholarly Publications

Title: First-principles study of the T center in silicon

Journal Article · · Physical Review Materials
 [1]; ORCiD logo [2]; ORCiD logo [3]; ORCiD logo [4]; ORCiD logo [5]
  1. Univ. catholique de Louvain, Louvain-la-Neuve (Belgium); An-Najah National Univ., Nablus (Palestine)
  2. Dartmouth College, Hanover, NH (United States)
  3. Univ. of California, Berkeley, CA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
  4. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
  5. Dartmouth College, Hanover, NH (United States); Univ. catholique de Louvain, Louvain-la-Neuve (Belgium)
+ Show Author Affiliations

The T center in silicon is a well-known carbon-based color center that has been recently considered for quantum technology applications. Using first-principles computations, we show that the excited state is formed by a defect-bound exciton made of a localized defect state occupied by an electron to which a hole is bound. The localized state is of strong carbon p character and reminiscent of the localization of the unpaired electron in the ethyl radical molecule. The radiative lifetime for the defect-bound exciton is calculated to be on the order of microseconds, much longer than for other quantum defects such as the nitrogen vacancy center in diamond and in agreement with experiments. The longer lifetime is associated with the small transition dipole moment as a result of the very different nature of the localized and delocalized states forming the defect-bound exciton. Finally, we use first-principles calculations to assess the stability of the T center. Here, we find the T center to be stable against decomposition into simpler defects when keeping the stoichiometry fixed. However, we identify that the T center is easily prone to (de)hydrogenation and so requires very precise annealing conditions (temperature and atmosphere) to be efficiently formed.

Research Organization:
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
Sponsoring Organization:
USDOE Office of Science (SC), High Energy Physics (HEP); USDOE Office of Science (SC), Basic Energy Sciences (BES)
Grant/Contract Number:
AC02-05CH11231
OSTI ID:
1878103
Journal Information:
Physical Review Materials, Journal Name: Physical Review Materials Journal Issue: 5 Vol. 6; ISSN 2475-9953
Publisher:
American Physical Society (APS)Copyright Statement
Country of Publication:
United States
Language:
English

References (46)

Thermally-induced defects in silicon containing oxygen and carbon journal December 1981
The optical properties of luminescence centres in silicon journal May 1989
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set journal July 1996
Photoluminescence characterisation of hydrogen-related centres in silicon journal February 1999
PyCDT: A Python toolkit for modeling point defects in semiconductors and insulators journal May 2018
The nitrogen-vacancy colour centre in diamond journal July 2013
Analysis of the structures, infrared spectra, and Raman spectra for methyl, ethyl, isopropyl, and tert-butyl radicals journal January 1991
Thermochemistry of the Ethyl Radical and the C−H Bond Strength in Ethane journal June 1999
Clarifying the quantum mechanical origin of the covalent chemical bond journal September 2020
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
Quantum guidelines for solid-state spin defects journal April 2021
Hybrid functionals based on a screened Coulomb potential journal May 2003
CH stretch/internal rotor dynamics in ethyl radical: High-resolution spectroscopy in the CH3-stretch manifold journal February 2006
Structural, electronic, and optical properties of the C-C complex in bulk silicon from first principles journal April 2018
Silicon photonic quantum computing with spin qubits journal July 2021
The defect luminescence spectrum at 0.9351 eV in carbon-doped heat-treated or irradiated silicon journal September 1985
Hydrogen-related luminescence centres in thermally treated Czochralski silicon journal July 1994
Theoretical polarization of zero phonon lines in point defects journal June 2020
Generating T centres in photonic silicon-on-insulator material by ion implantation journal October 2021
Silicon-Integrated Telecommunications Photon-Spin Interface journal October 2020
Projector augmented-wave method journal December 1994
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set journal October 1996
Interaction of hydrogen with substitutional and interstitial carbon defects in silicon journal February 1998
Native defects and impurities in InN: First-principles studies using the local-density approximation and self-interaction and relaxation-corrected pseudopotentials journal March 2000
First-principles calculations of defects in oxygen-deficient silica exposed to hydrogen journal September 2000
Finite-size supercell correction schemes for charged defect calculations journal July 2012
Electrostatics-based finite-size corrections for first-principles point defect calculations journal May 2014
Role of excited states in Shockley-Read-Hall recombination in wide-band-gap semiconductors journal May 2016
Temporal Coherence of Photons Emitted by Single Nitrogen-Vacancy Defect Centers in Diamond Using Optical Rabi-Oscillations journal February 2008
Fully Ab Initio Finite-Size Corrections for Charged-Defect Supercell Calculations journal January 2009
Optically Controlled Switching of the Charge State of a Single Nitrogen-Vacancy Center in Diamond at Cryogenic Temperatures journal April 2013
Optically Detected Magnetic Resonance in Neutral Silicon Vacancy Centers in Diamond via Bound Exciton States journal November 2020
Broad Diversity of Near-Infrared Single-Photon Emitters in Silicon journal February 2021
Isoelectronic Donors and Acceptors journal January 1967
Chemical potential dependence of defect formation energies in GaAs: Application to Ga self-diffusion journal October 1991
Generalized Gradient Approximation Made Simple journal October 1996
Interstitial-Carbon Hydrogen Interaction in Silicon journal December 1996
Photoluminescence spectra of point defects in semiconductors: Validation of first-principles calculations journal August 2021
A Ten-Qubit Solid-State Spin Register with Quantum Memory up to One Minute journal September 2019
Room-Temperature Quantum Bit Storage Exceeding 39 Minutes Using Ionized Donors in Silicon-28 journal November 2013
Imaging stress and magnetism at high pressures using a nanoscale quantum sensor journal December 2019
Realization of a multinode quantum network of remote solid-state qubits journal April 2021
First-Principles Calculations of Point Defects for Quantum Technologies journal July 2018
Ab initio theory of the nitrogen-vacancy center in diamond journal September 2019
Quantum defects by design journal October 2019

Similar Records

Related Subjects

36 MATERIALS SCIENCE
Defects
Density functional theory
Electronic structure
Quantum communication
Semiconductors
Thermodynamics