Insulator-to-Metal Transition in Selenium-Hyperdoped Silicon: Observation and Origin

Details Insulator-to-Metal Transition in Selenium-Hyperdoped Silicon: Observation and Origin Insulator-to-Metal Transition in Selenium-Hyperdoped Silicon: Observation and Origin

2011-11-22

arxiv.org/abs/1111.5263v1

Physics

Condensed Matter

Materials Science

5 pages, 3 figures (PRL formatted)

Scientific paper

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.

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