Combined tight-binding and configuration interaction study of unfolded electronic structure of G-color center in Si
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arXiv
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| Format: | Preprint |
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2025
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| _version_ | 1866915543029645312 |
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| author | Valdhans, Jakub Klenovský, Petr |
| author_facet | Valdhans, Jakub Klenovský, Petr |
| contents | We have theoretically studied the G-center in bulk silicon material using the empirical tight-binding model for calculations of unfolded band structures with configuration interaction correction for the exciton at $Γ$ point of the Brillouin zone. The G-center in B configuration (emissive) being a candidate structure as the telecom single- and entangled-photon source has two substitutional carbons and one interstitial atom embedded into the bulk in six equally possible configurations. Taking the advantage of the low computation effort of the tight-binding and unfolding approach, it is possible to calculate and analyze the behavior of a variety of the electronic configurations. Our tight-binding model is able to describe not only the behavior of the G-center in the silicon bulk but using the unfolding approach it can also pinpoint the contributions of different elements of the supercell on the final pseudo-band structure. Moreover, the configuration interaction correction with single-particle basis states computed by our unfolded tight-binding model predicts a very small fine-structure splitting of the ground state exciton both for bright and dark doublet in the studied system. That underscores the possibility of the silicon G-center to become a very good emitter of single and entangled photons for quantum communication and computation applications. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2505_13661 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Combined tight-binding and configuration interaction study of unfolded electronic structure of G-color center in Si Valdhans, Jakub Klenovský, Petr Mesoscale and Nanoscale Physics We have theoretically studied the G-center in bulk silicon material using the empirical tight-binding model for calculations of unfolded band structures with configuration interaction correction for the exciton at $Γ$ point of the Brillouin zone. The G-center in B configuration (emissive) being a candidate structure as the telecom single- and entangled-photon source has two substitutional carbons and one interstitial atom embedded into the bulk in six equally possible configurations. Taking the advantage of the low computation effort of the tight-binding and unfolding approach, it is possible to calculate and analyze the behavior of a variety of the electronic configurations. Our tight-binding model is able to describe not only the behavior of the G-center in the silicon bulk but using the unfolding approach it can also pinpoint the contributions of different elements of the supercell on the final pseudo-band structure. Moreover, the configuration interaction correction with single-particle basis states computed by our unfolded tight-binding model predicts a very small fine-structure splitting of the ground state exciton both for bright and dark doublet in the studied system. That underscores the possibility of the silicon G-center to become a very good emitter of single and entangled photons for quantum communication and computation applications. |
| title | Combined tight-binding and configuration interaction study of unfolded electronic structure of G-color center in Si |
| topic | Mesoscale and Nanoscale Physics |
| url | https://arxiv.org/abs/2505.13661 |