Dopant levels in large nanocrystals using stochastic optimally tuned range-separated hybrid density functional theory
Alex J. Lee,
Ming Chen,
Wenfei Li
et al.
Abstract:We apply a stochastic version of an optimally tuned range-separated hybrid (OT-RSH) functional to provide insight on the electronic properties of P-and B-doped Si nanocrystals of experimentally relevant sizes. We show that we can use the range-separation parameter for undoped systems to calculate accurate results for dopant activation energies. We apply this strategy for tuning functionals to study doped nanocrystals up to 2.5 nm in diameter at the hybrid functional level. In this confinement regime, the P-and… Show more
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