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  • Letter
  • Open Access

Engineering the optical absorption in S-hyperdoped Si from short wavelength to far infrared: A first-principles study

Francesco Melone

Giovanni Onida

Alberto Debernardi*

  • Dipartimento di Fisica “Aldo Pontremoli,” Universitá degli Studi di Milano, via Celoria 16, I-20133 Milano, Italy and INFN, Sezione di Milano, via Celoria 16, I-20133 Milano, Italy

  • CNR-IMM, sede Agrate Brianza, via Olivetti 2, I-20864 Agrate Brianza, Italy

  • *Contact author: alberto.debernardi@cnr.it
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Phys. Rev. Materials 10, L051601 – Published 11 May, 2026

DOI: https://doi.org/10.1103/y5zw-qt7d

Abstract

By combining Density functional theory-based first-principles simulations with a random distribution model for estimating the relative percentage of distinct types of S complexes in S-hyperdoped silicon, we predict a tunability of the insulator-to-metal transition at the critical dopant concentration that is significantly larger than previously reported for other chalcogen-hyperdoped Si systems, driven by the relative abundance of the different complexes. By assuming the possibility to tune the latter during the sample synthesis, we predict that optical absorption spectra of S-hyperdoped Si can be engineered from the short wavelength infrared to far infrared region.

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References (40)

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Phys. Rev. Materials 10, L051601– Published 11 May, 2026
  • Received 5 September 2024
  • Accepted 9 April 2026
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