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

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.