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

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. In conclusion, 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.
Authors:
 [1] ; ORCiD logo [2] ;  [1] ;  [1]
  1. North Dakota State Univ., Fargo, ND (United States). Dept. of Chemistry and Biochemistry
  2. Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Publication Date:
Report Number(s):
LA-UR-16-22739
Journal ID: ISSN 0301-0104
Grant/Contract Number:
AC52-06NA25396; CHE-1413614; SC008446
Type:
Accepted Manuscript
Journal Name:
Chemical Physics
Additional Journal Information:
Journal Volume: 481; Journal Issue: C; Journal ID: ISSN 0301-0104
Publisher:
Elsevier
Research Org:
Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); National Science Foundation (NSF); USDOE National Nuclear Security Administration (NNSA)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; Material Science; arrays of quantum dots; p-n junction; depletion layer; drift current; photovoltaic effect; codoping; intrinsic silicon; optical properties; photodiode; transition density; charge transfer exciton; shallow impurity; TDDFT; exciton formation energy; bound exciton; 3D solids
OSTI Identifier:
1458944

Dandu, Naveen, Tretiak, Sergei, Kilina, Svetlana, and Kilin, Dmitri. Through space and through bridge channels of charge transfer at p-n nano-junctions: A DFT study. United States: N. p., Web. doi:10.1016/j.chemphys.2016.09.003.
Dandu, Naveen, Tretiak, Sergei, Kilina, Svetlana, & Kilin, Dmitri. Through space and through bridge channels of charge transfer at p-n nano-junctions: A DFT study. United States. doi:10.1016/j.chemphys.2016.09.003.
Dandu, Naveen, Tretiak, Sergei, Kilina, Svetlana, and Kilin, Dmitri. 2016. "Through space and through bridge channels of charge transfer at p-n nano-junctions: A DFT study". United States. doi:10.1016/j.chemphys.2016.09.003. https://www.osti.gov/servlets/purl/1458944.
@article{osti_1458944,
title = {Through space and through bridge channels of charge transfer at p-n nano-junctions: A DFT study},
author = {Dandu, Naveen and Tretiak, Sergei and Kilina, Svetlana and Kilin, Dmitri},
abstractNote = {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. In conclusion, 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.},
doi = {10.1016/j.chemphys.2016.09.003},
journal = {Chemical Physics},
number = C,
volume = 481,
place = {United States},
year = {2016},
month = {9}
}