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Hyperdoped metastable sulfur atoms endow crystalline silicon with a strongsub-bandgap light absorption. In order to explore such metastable states, wedevelop a new high-throughput first-principles calculation method to search forall of the energetically metastable states for an interstitial sulfur atominside crystalline silicon. Finally, we obtain sixty-three metastableinterstitial states and they can be classified into ten types. Interestingly,twenty-eight (44% in total) of lower-energy metastable states can produce awell-isolated and half-filled intermediate band (IB) inside silicon forbiddengap, which makes sulfur hyperdoped silicon to be a desirable material for IBsolar cells.

Half-filled intermediate bands Si material formed by energetically metastable interstitial sulfur atom