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 p
robe 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.
We observe an insulator-to-metal (I-M) transition in crystalline silicon doped with sulfur to non- equilibrium concentrations using ion implantation followed by pulsed laser melting and rapid resolidification. This I-M transition is due to a dopant k
nown to produce only deep levels at equilibrium concentrations. Temperature-dependent conductivity and Hall effect measurements for temperatures T > 1.7 K both indicate that a transition from insulating to metallic conduction occurs at a sulfur concentration between 1.8 and 4.3 x 10^20 cm-3. Conduction in insulating samples is consistent with variable range hopping with a Coulomb gap. The capacity for deep states to effect metallic conduction by delocalization is the only known route to bulk intermediate band photovoltaics in silicon.
