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

Dandu, Naveen; Tretiak, Sergei; Kilina, Svetlana; Kilin, Dmitri

doi:10.1016/j.chemphys.2016.09.003

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

Journal Article · Fri Sep 09 00:00:00 EDT 2016 · Chemical Physics

DOI:https://doi.org/10.1016/j.chemphys.2016.09.003· OSTI ID:1458944

Dandu, Naveen ^[1];

^[2]; Kilina, Svetlana ^[1]; Kilin, Dmitri ^[1]

North Dakota State Univ., Fargo, ND (United States). Dept. of Chemistry and Biochemistry
Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

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.

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Research Organization:: Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF); USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: AC52-06NA25396; CHE-1413614; SC008446

OSTI ID:: 1458944

Alternate ID(s):: OSTI ID: 1550698

Report Number(s):: LA-UR-16-22739

Journal Information:: Chemical Physics, Vol. 481, Issue C; ISSN 0301-0104

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 4 works

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

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