Through space and through bridge channels of charge transfer at p-n nano-junctions: A DFT study

Naveen Dandu, Sergei Tretiak, Svetlana Kilina, Dmitri Kilin

Research output: Contribution to journalArticlepeer-review

6 Citations (Scopus)

Abstract

Details of charge density distribution at p-n nano interface are analyzed with density functional theory techniques using model system of dimers of doped silicon quantum dots interacting through bond and through space. Spatial distributions of transition densities between the ground and excited states suggest the character of essential electronic excitations, which have a Fӧrster, bound, unbound, or charge transfer character. A redistribution of electronic density from n-impurities to p-impurities results in a ground state polarization and creates an offset of energies of the bands localized on p-doped quantum dot and the bands localized on n-doped quantum dot. Although impurities contribute very few orbitals to the total density, a ground state charge redistribution and polarization are both responsible for the presence of a large number of charge transfer excitations involving solely silicon orbitals.

Original languageEnglish
Pages (from-to)144-156
Number of pages13
JournalChemical Physics
Volume481
DOIs
Publication statusPublished - 20 Dec 2016
Externally publishedYes

Keywords

  • 3D solids
  • Arrays of quantum dots
  • Bound exciton
  • Charge transfer exciton
  • Co-doping
  • Depletion layer
  • Drift current
  • Exciton formation energy
  • Intrinsic silicon
  • Optical properties
  • p-n junction
  • Photodiode
  • Photovoltaic effect
  • Shallow impurity
  • TDDFT
  • Transition density

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