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We apply a stochastic version of an optimally tuned range-separated hybridfunctional to provide insight on the electronic properties of P- and B- dopedSi nanocrystals of experimentally relevant sizes. We show that we can use therange-separation parameter for undoped systems to calculate accurate resultsfor dopant activation energies. We apply this strategy for tuning functionalsto study doped nanocrystals up to 2.5 nm in diameter at the hybrid functionallevel. In this confinement regime, the P- and B- dopants have large activationenergies and have strongly localized states that lie deep within the energygaps. Structural relaxation plays a greater role for B-substituted dopants andcontributes to the increase in activation energy when the B dopant is near thenanocrystal surface.

Dopant levels in large nanocrystals using stochastic optimally tuned range-separated hybrid density functional theory