Combined tight-binding and configuration interaction study of
unfolded electronic structure of the G color center in Si

J 2025

Combined tight-binding and configuration interaction study of unfolded electronic structure of the G color center in Si

VALDHANS, Jakub a Petr KLENOVSKÝ

Základní údaje

Originální název

Combined tight-binding and configuration interaction study of unfolded electronic structure of the G color center in Si

Autoři

VALDHANS, Jakub a Petr KLENOVSKÝ

Vydání

Physical Review B, American Physical Society, 2025, 2469-9950

Další údaje

Jazyk

angličtina

Typ výsledku

Článek v odborném periodiku

Obor

10302 Condensed matter physics

Stát vydavatele

Spojené státy

Utajení

není předmětem státního či obchodního tajemství

Odkazy

URL

Impakt faktor

Impact factor: 3.700 v roce 2024

Označené pro přenos do RIV

Ano

Kód RIV

RIV/00216224:14310/25:00140142

Organizační jednotka

Přírodovědecká fakulta

Klíčová slova anglicky

Color centers; Density of states; Electronic structure; Excitons

Štítky

14312020, rivok

Příznaky

Mezinárodní význam, Recenzováno

Změněno: 9. 4. 2026 15:11, Mgr. Petra Trembecká, Ph.D.

Anotace

V originále

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 Gama 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 advantage of the low computation effort of the tight-binding and unfolding approaches, it is possible to calculate and analyze the behavior of a variety of 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 pseudoband 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 doubletes, 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.

Návaznosti

EH22_008/0004572, projekt VaV

Název: Kvantové materiály pro aplikace v udržitelných technologiích

Citovat

VALDHANS, Jakub a Petr KLENOVSKÝ. Combined tight-binding and configuration interaction study of unfolded electronic structure of the G color center in Si. Physical Review B. American Physical Society, 2025, roč. 112, č. 16, s. 165413-165425. ISSN 2469-9950. Dostupné z: https://doi.org/10.1103/8d5x-779h.

@article{2526077,
   author = {Valdhans, Jakub and Klenovský, Petr},
   article_number = {16},
   doi = {https://doi.org/10.1103/8d5x-779h},
   keywords = {Color centers; Density of states; Electronic structure; Excitons},
   language = {eng},
   issn = {2469-9950},
   journal = {Physical Review B},
   title = {Combined tight-binding and configuration interaction study of unfolded electronic structure of the G color center in Si},
   url = {https://journals.aps.org/prb/abstract/10.1103/8d5x-779h},
   volume = {112},
   year = {2025}
}

TY  - JOUR
ID  - 2526077
AU  - Valdhans, Jakub - Klenovský, Petr
PY  - 2025
TI  - Combined tight-binding and configuration interaction study of unfolded electronic structure of the G color center in Si
JF  - Physical Review B
VL  - 112
IS  - 16
SP  - 165413
EP  - 165413
PB  - American Physical Society
SN  - 24699950
KW  - Color centers
KW  - Density of states
KW  - Electronic structure
KW  - Excitons
UR  - https://journals.aps.org/prb/abstract/10.1103/8d5x-779h
N2  - 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 Gama 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 advantage of the low computation effort of the tight-binding and unfolding approaches, it is possible to calculate and analyze the behavior of a variety of 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 pseudoband 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 doubletes, 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.
ER  -

VALDHANS, Jakub a Petr KLENOVSKÝ. Combined tight-binding and configuration interaction study of unfolded electronic structure of the G color center in Si. \textit{Physical Review B}. American Physical Society, 2025, roč.~112, č.~16, s.~165413-165425. ISSN~2469-9950. Dostupné z: https://doi.org/10.1103/8d5x-779h.

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