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

Alex J. Lee*, Ming Chen, Wenfei Li, Daniel Neuhauser, Roi Baer, Eran Rabani

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

4 Scopus citations

Abstract

We apply a stochastic version of an optimally tuned range-separated hybrid 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 B dopants have large activation energies and have strongly localized states that lie deep within the energy gaps. Structural relaxation plays a greater role for B-substituted dopants and contributes to the increase in activation energy when the B dopant is near the nanocrystal surface.

Original languageAmerican English
Article number035112
JournalPhysical Review B
Volume102
Issue number3
DOIs
StatePublished - 15 Jul 2020

Bibliographical note

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© 2020 American Physical Society.

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