Insulator-to-metal transition in selenium-hyperdoped silicon: Observation and origin

Elif Ertekin, Mark T. Winkler, Daniel Recht, Aurore J. Said, Michael J. Aziz, Tonio Buonassisi, Jeffrey C. Grossman

Research output: Contribution to journalArticlepeer-review


Hyperdoping has emerged as a promising method for designing semiconductors with unique optical and electronic properties, although such properties currently lack a clear microscopic explanation. Combining computational and experimental evidence, we probe the origin of sub-band-gap optical absorption and metallicity in Se-hyperdoped Si. We show that sub-band-gap absorption arises from direct defect-to-conduction-band transitions rather than free carrier absorption. Density functional theory predicts the Se-induced insulator-to-metal transition arises from merging of defect and conduction bands, at a concentration in excellent agreement with experiment. Quantum Monte Carlo calculations confirm the critical concentration, demonstrate that correlation is important to describing the transition accurately, and suggest that it is a classic impurity-driven Mott transition.

Original languageEnglish (US)
Article number026401
JournalPhysical review letters
Issue number2
StatePublished - Jan 11 2012

ASJC Scopus subject areas

  • General Physics and Astronomy


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