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Peer-reviewedCC BY 4.0Inorganics

Ab Initio Modeling of Optical Excitations Associated with Intrinsic Defects in a-SiO2

  • Fedor V. Grigoriev1,2
  • Vladimir B. Sulimov1
  • Alexander V. Tikhonravov1
  1. 1Research Computing Center, Lomonosov Moscow State University, 119899 Moscow, Russia
  2. 2Moscow Center for Fundamental and Applied Mathematics, 119991 Moscow, Russia
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Abstract

A systematic study of the structure and optical properties of diamagnetic neutral defects in silicon dioxide is conducted using ab initio quantum-chemical methods. It is found that the =Si---Si= defect, formed by two weakly bonded twofold-coordinated silicon atoms, and the =Si(O2) defect containing a dioxasilirane group are capable of absorbing intense visible-range laser radiation. The potential contribution of these defects to the initiation of laser-induced damage is discussed. It is also shown that bond elongation in certain defects leads to a reduction in excitation energies, shifting them from the ultraviolet to the visible range.

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Cite

BibTeXRIS
BibTeX
@article{grigoriev2026initio,
  title = {{Ab Initio Modeling of Optical Excitations Associated with Intrinsic Defects in a-SiO2}},
  author = {Fedor V. Grigoriev and Vladimir B. Sulimov and Alexander V. Tikhonravov},
  journal = {Inorganics},
  year = {2026},
  month = oct,
  doi = {10.3390/inorganics14110276},
  url = {https://www.mdpi.com/2304-6740/14/11/276},
  note = {CC BY 4.0},
}
RIS
TY  - JOUR
TI  - Ab Initio Modeling of Optical Excitations Associated with Intrinsic Defects in a-SiO2
AU  - Fedor V. Grigoriev
AU  - Vladimir B. Sulimov
AU  - Alexander V. Tikhonravov
PY  - 2026
DA  - 2026/10/29
JO  - Inorganics
DO  - 10.3390/inorganics14110276
UR  - https://www.mdpi.com/2304-6740/14/11/276
AB  - A systematic study of the structure and optical properties of diamagnetic neutral defects in silicon dioxide is conducted using ab initio quantum-chemical methods. It is found that the =Si---Si= defect, formed by two weakly bonded twofold-coordinated silicon atoms, and the =Si(O2) defect containing a dioxasilirane group are capable of absorbing intense visible-range laser radiation. The potential contribution of these defects to the initiation of laser-induced damage is discussed. It is also shown that bond elongation in certain defects leads to a reduction in excitation energies, shifting them from the ultraviolet to the visible range.
SN  - 2304-6740
ER  -