Transition Metal Impurities in Silicon: Computational Search for a Semiconductor Qubit: Article No. 172

Cheng-Wei Lee, Meenakshi Singh, Adele Tamboli, Vladan Stevanovic

Research output: Contribution to journalArticlepeer-review

3 Scopus Citations


Semiconductors offer a promising platform for physical implementation of qubits, but their broad adoption is presently hindered by limited scalability and/or very low operating temperatures. Learning from the nitrogen-vacancy centers in diamond, our goal is to find equivalent optically active point defect centers in crystalline silicon, which could be advantageous for their scalability and integration with classical devices. Transition metal (TM) impurities in silicon are common paramagnetic deep defects, but a comprehensive theoretical study of the whole 3d series that considers generalized Koopmans' condition is missing. We apply the HSE06(+U) method to examine their potential as optically active spin qubits and identify seven TM impurities that have optically allowed triplet-triplet transitions within the silicon band gap. These results provide the first step toward silicon-based qubits with higher operating temperatures for quantum sensing. Additionally, these point defects could lead to spin-photon interfaces in silicon-based qubits and devices for mid-infrared free-space communications.
Original languageAmerican English
Number of pages11
Journal n p j Computational Materials
StatePublished - 2022

NREL Publication Number

  • NREL/JA-5K00-79985


  • electronic structure
  • optical materials
  • quantum optics


Dive into the research topics of 'Transition Metal Impurities in Silicon: Computational Search for a Semiconductor Qubit: Article No. 172'. Together they form a unique fingerprint.

Cite this